cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691259
title: Materials Data on YbP2H4NO7 by Materials Project

description: NH4YbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one YbP2O7 framework. In the YbP2O7 framework, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom.
DOI: 10.17188/1691260
title: Materials Data on LiVP4(H2O7)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: 10.17188/1691261
title: Materials Data on Pm3Dy by Materials Project

description: DyPm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pm atoms to form DyPm12 cuboctahedra that share corners with twelve equivalent DyPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Dy4 cuboctahedra, faces with six equivalent DyPm12 cuboctahedra, and faces with twelve equivalent PmPm8Dy4 cuboctahedra. All Dy–Pm bond lengths are 3.63 Å. Pm is bonded to four equivalent Dy and eight equivalent Pm atoms to form PmPm8Dy4 cuboctahedra that share corners with twelve equivalent PmPm8Dy4 cuboctahedra, edges with eight equivalent DyPm12 cuboctahedra, edges with sixteen equivalent PmPm8Dy4 cuboctahedra, faces with four equivalent DyPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Dy4 cuboctahedra. All Pm–Pm bond lengths are 3.63 Å.
DOI: 10.17188/1691262
title: Materials Data on Cs by Materials Project

description: Cs is Tungsten structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to six equivalent Cs atoms. There are a spread of Cs–Cs bond distances ranging from 5.09–5.31 Å.
DOI: 10.17188/1691263
title: Materials Data on Rb2MnAuF6 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: 10.17188/1691264
title: Materials Data on LaMgAu2 by Materials Project

description: MgLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 3.12 Å. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All La–Au bond lengths are 3.12 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent La atoms.
DOI: 10.17188/1691265
title: Materials Data on TiAl(WO4)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: 10.17188/1691266
title: Materials Data on YMgCu3Se4 by Materials Project

description: MgYCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.53 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.63 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.60 Å. Se2- is bonded in a 5-coordinate geometry to one Mg2+, one Y3+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1691267
title: Materials Data on Al2Ni2O7 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: 10.17188/1691268
title: Materials Data on Eu(Ag2Sb)2 by Materials Project

description: EuAg4Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form edge-sharing EuSb6 octahedra. All Eu–Sb bond lengths are 3.31 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to six Ag1+ and four equivalent Sb3- atoms. There are three shorter (2.95 Å) and three longer (3.02 Å) Ag–Ag bond lengths. There are one shorter (2.88 Å) and three longer (3.23 Å) Ag–Sb bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent Eu2+ and seven Ag1+ atoms.
DOI: 10.17188/1691269
title: Materials Data on Al2VIr by Materials Project

description: VIrAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VIrAl2 ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Al atoms. Both V–Al bond lengths are 2.68 Å. Ir is bonded in a linear geometry to two equivalent Al atoms. Both Ir–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one V and one Ir atom.
DOI: 10.17188/1691270
title: Materials Data on Ga2Se3 by Materials Project

description: Ga2Se3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.37–2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1691271
title: Materials Data on UVB4 by Materials Project

description: UVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.32–2.35 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U3+, four equivalent V3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- atoms.
DOI: 10.17188/1691272
title: Materials Data on SmYCo17 by Materials Project

description: SmYCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.24 Å. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.22 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, one Y, and nine Co atoms to form CoSm2YCo9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the second Co site, Co is bonded to one Sm, two equivalent Y, and nine Co atoms to form CoSmY2Co9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the third Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmYCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.66 Å. In the fourth Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form CoSmYCo10 cuboctahedra that share corners with twenty-two CoSmY2Co9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with eighteen CoSm2YCo9 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.
DOI: 10.17188/1691274
title: Materials Data on SmMnCo3Cu by Materials Project

description: SmMnCo3Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Mn, twelve equivalent Co, and three equivalent Cu atoms. All Sm–Mn bond lengths are 2.89 Å. All Sm–Co bond lengths are 3.22 Å. All Sm–Cu bond lengths are 2.89 Å. Mn is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted MnSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Mn3Co6 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with two equivalent MnSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Mn3Co6 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra. All Mn–Co bond lengths are 2.49 Å. All Mn–Cu bond lengths are 2.89 Å. Co is bonded to four equivalent Sm, two equivalent Mn, four equivalent Co, and two equivalent Cu atoms to form distorted CoSm4Mn2Co4Cu2 cuboctahedra that share corners with four equivalent MnSm3Co6Cu3 cuboctahedra, corners with four equivalent CuSm3Mn3Co6 cuboctahedra, corners with sixteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra, faces with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with six equivalent CuSm3Mn3Co6 cuboctahedra, and faces with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Sm, three equivalent Mn, and six equivalent Co atoms to form CuSm3Mn3Co6 cuboctahedra that share corners with nine equivalent MnSm3Co6Cu3 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent CuSm3Mn3Co6 cuboctahedra, faces with two equivalent CuSm3Mn3Co6 cuboctahedra, faces with three equivalent MnSm3Co6Cu3 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra.
DOI: 10.17188/1691275
title: Materials Data on CdCu2SnTe4 by Materials Project

description: Cu2CdSnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Sn–Te bond lengths are 2.84 Å. Te2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing TeCdCu2Sn tetrahedra.
DOI: 10.17188/1691276
title: Materials Data on FeF3 by Materials Project

description: FeF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1691277
title: Materials Data on CoP2WO8 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: 10.17188/1691278
title: Materials Data on CeYCo4 by Materials Project

description: CeYCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Co atoms. All Ce–Y bond lengths are 3.07 Å. All Ce–Co bond lengths are 2.94 Å. Y is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Co atoms. All Y–Co bond lengths are 2.94 Å. Co is bonded to three equivalent Ce, three equivalent Y, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoCe3Y3Co6 cuboctahedra. All Co–Co bond lengths are 2.51 Å.
DOI: 10.17188/1691279
title: Materials Data on Li3TiV2O6 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: 10.17188/1691280
title: Materials Data on BaV6O11 by Materials Project

description: BaV6O11 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six VO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. There are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the second V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–O bond distances ranging from 1.90–2.31 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.02 Å) and three longer (2.07 Å) V–O bond lengths. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.02 Å) and three longer (2.08 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms.
DOI: 10.17188/1691281
title: Materials Data on MgVSiO5 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: 10.17188/1691282
title: Materials Data on LaMgIn2 by Materials Project

description: MgLaIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLaIn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent In atoms. Both Mg–In bond lengths are 2.93 Å. La is bonded in a linear geometry to two equivalent In atoms. Both La–In bond lengths are 2.98 Å. In is bonded in a linear geometry to one Mg and one La atom.
DOI: 10.17188/1691283
title: Materials Data on BaSrLu4O8 by Materials Project

description: BaSrLu4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.87 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.21–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms.
DOI: 10.17188/1691284
title: Materials Data on Ca3In3N5 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