cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738804
title: Materials Data on Al4GaSb5 by Materials Project

description: GaAl4Sb5 is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent GaSb4 tetrahedra and corners with ten AlSb4 tetrahedra. All Ga–Sb bond lengths are 2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent GaSb4 tetrahedra and corners with eight AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. In the second Al3+ site, Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share a cornercorner with one GaSb4 tetrahedra and corners with eleven AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2Ga2 tetrahedra. In the second Sb3- site, Sb3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing SbAl3Ga tetrahedra. In the third Sb3- site, Sb3- is bonded to four Al3+ atoms to form corner-sharing SbAl4 tetrahedra.
DOI: 10.17188/1738805
title: Materials Data on LiNi(PO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738806
title: Materials Data on HgSO4 by Materials Project

description: HgSO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four sulfooxymercury molecules and two HgSO4 ribbons oriented in the (1, 0, 0) direction. In each HgSO4 ribbon, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.84 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1738807
title: Materials Data on CsZrCu3Se4 by Materials Project

description: CsZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.70 Å. Se2- is bonded to one Cs1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsZrCu3 trigonal bipyramids.
DOI: 10.17188/1738808
title: Materials Data on Sr3Fe2ClO5 by Materials Project

description: Sr3Fe2O5Cl crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.77–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.46 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is two shorter (1.98 Å) and three longer (2.00 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.
DOI: 10.17188/1738809
title: Materials Data on Li15Pd4 by Materials Project

description: Li15Pd4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight equivalent Li and four equivalent Pd atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with eight equivalent PdLi12 cuboctahedra, edges with eight equivalent LiLi8Pd4 cuboctahedra, and faces with four equivalent PdLi12 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.81 Å) Li–Li bond lengths. All Li–Pd bond lengths are 2.87 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Pd atoms. There are a spread of Li–Pd bond distances ranging from 2.63–2.82 Å. Pd is bonded to twelve Li atoms to form distorted PdLi12 cuboctahedra that share corners with six equivalent LiLi8Pd4 cuboctahedra, edges with six equivalent PdLi12 cuboctahedra, faces with three equivalent LiLi8Pd4 cuboctahedra, and faces with five equivalent PdLi12 cuboctahedra.
DOI: 10.17188/1738810
title: Materials Data on K8TeP8(H5O16)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738811
title: Materials Data on CsNa2H3(SO4)3 by Materials Project

description: CsNa2H3(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.60 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.65 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.45 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one S6+ atom.
DOI: 10.17188/1738813
title: Materials Data on Ti2RuRh by Materials Project

description: Ti2RuRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Ti–Ru bond lengths are 2.68 Å. All Ti–Rh bond lengths are 2.68 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1738814
title: Materials Data on Ba2MgCd by Materials Project

description: Ba2MgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2MgCd ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Mg and one Cd atom. The Ba–Mg bond length is 3.75 Å. The Ba–Cd bond length is 3.45 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms. Cd is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1738815
title: Materials Data on Mn2PbN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738816
title: Materials Data on LiVCr(P2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738817
title: Materials Data on Dy2CdCu2 by Materials Project

description: Dy2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Dy–Cu bond lengths. All Dy–Cd bond lengths are 3.35 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Dy, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.53 Å. Both Cu–Cd bond lengths are 3.06 Å. Cd is bonded to eight equivalent Dy and four equivalent Cu atoms to form a mixture of face and corner-sharing CdDy8Cu4 cuboctahedra.
DOI: 10.17188/1738818
title: Materials Data on Ba2I2F by Materials Project

description: Ba2I2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2I2F cluster. Ba is bonded in a linear geometry to one I and one F atom. The Ba–I bond length is 3.12 Å. The Ba–F bond length is 2.47 Å. I is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1738820
title: Materials Data on Ho2Fe17C3 by Materials Project

description: Ho2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.47 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.37 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1738821
title: Materials Data on ZnCr4CuSe8 by Materials Project

description: Cr4CuZnSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.55 Å) Cr–Se bond lengths. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.42 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeZnCr3 trigonal pyramids.
DOI: 10.17188/1738822
title: Materials Data on BaEr2CoO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738823
title: Materials Data on Mn2Ni3P6WO24 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738824
title: Materials Data on KRb2RuF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738825
title: Materials Data on Sc57Ir13 by Materials Project

description: Sc57Ir13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.96 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Ir atoms. There are a spread of Sc–Ir bond distances ranging from 2.98–3.43 Å. In the third Sc site, Sc is bonded in a distorted bent 120 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.64 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Ir atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Sc–Ir bond lengths. In the fifth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.93 Å. In the sixth Sc site, Sc is bonded in a single-bond geometry to three Ir atoms. There are one shorter (2.58 Å) and two longer (3.35 Å) Sc–Ir bond lengths. In the seventh Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.96 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Sc–Ir bond lengths. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.99 Å) Sc–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1738826
title: Materials Data on VIr by Materials Project

description: IrV crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four equivalent V and eight Ir atoms to form distorted VV4Ir8 cuboctahedra that share corners with four equivalent VV4Ir8 cuboctahedra, corners with eight equivalent IrV8 cuboctahedra, edges with four equivalent IrV8 cuboctahedra, and faces with two equivalent VV4Ir8 cuboctahedra. All V–V bond lengths are 2.61 Å. There are four shorter (2.65 Å) and four longer (2.80 Å) V–Ir bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are four shorter (2.57 Å) and four longer (2.65 Å) V–Ir bond lengths. In the third V site, V is bonded in a 8-coordinate geometry to two equivalent V and eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.60–2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight V atoms to form distorted IrV8 cuboctahedra that share corners with four equivalent VV4Ir8 cuboctahedra, corners with eight equivalent IrV8 cuboctahedra, edges with two equivalent VV4Ir8 cuboctahedra, edges with four equivalent IrV8 cuboctahedra, and faces with two equivalent IrV8 cuboctahedra. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms.
DOI: 10.17188/1738827
title: Materials Data on BaO by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738828
title: Materials Data on MnOF by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738829
title: Materials Data on KSO4 by Materials Project

description: KSO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.
DOI: 10.17188/1738830
title: Materials Data on TaWNO6 by Materials Project

description: (TaWO6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one TaWO6 framework. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom.
DOI: 10.17188/1738831
title: Materials Data on Mn6O5F7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738832
title: Materials Data on Zn3(GaN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738833
title: Materials Data on K3Cr by Materials Project

description: K3Cr is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent K atoms. All K–K bond lengths are 4.10 Å. In the second K site, K is bonded in a 12-coordinate geometry to eight K and four equivalent Cr atoms. All K–K bond lengths are 4.26 Å. All K–Cr bond lengths are 4.10 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1738834
title: Materials Data on Na3FeN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations