cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726822
title: Materials Data on Dy3GaFeS7 by Materials Project

description: Dy3FeGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.72–2.97 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.34 Å) and three longer (2.39 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.27 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Fe2+ atoms to form distorted SDy3Fe2 square pyramids that share corners with two equivalent SDy3Fe2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Fe2 square pyramids, and faces with two equivalent SDy3Fe2 square pyramids.
DOI: 10.17188/1726823
title: Materials Data on PuPO4 by Materials Project

description: PuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pu–O bond distances ranging from 2.42–2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pu3+ and one P5+ atom.
DOI: 10.17188/1726824
title: Materials Data on Ti2ZnRh by Materials Project

description: Ti2RhZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RhZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Rh and one Zn atom. The Ti–Rh bond length is 2.18 Å. The Ti–Zn bond length is 2.83 Å. Rh is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1726825
title: Materials Data on Sr3CoRuO6 by Materials Project

description: Sr3RuCoO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with two equivalent CoO6 pentagonal pyramids. All Ru–O bond lengths are 2.03 Å. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 pentagonal pyramids that share faces with two equivalent RuO6 octahedra. All Co–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+, one Ru4+, and one Co2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoRu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1726827
title: Materials Data on Er2CuSb3 by Materials Project

description: (ErSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two ErSb clusters. In each ErSb cluster, Er3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Er–Sb bond length is 2.62 Å. Sb+2.33- is bonded in a single-bond geometry to one Er3+ atom.
DOI: 10.17188/1726828
title: Materials Data on K2P2WO9 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: 10.17188/1726830
title: Materials Data on SrCaTi2O6 by Materials Project

description: SrCaTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.94 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1726831
title: Materials Data on Ni3Se4(ClO5)2 by Materials Project

description: Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.
DOI: 10.17188/1726832
title: Materials Data on Cs3NdCr3O12 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: 10.17188/1726833
title: Materials Data on Ca3Al2(SiO6)2 by Materials Project

description: Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom.
DOI: 10.17188/1726834
title: Materials Data on Mg16Al13 by Materials Project

description: Mg16Al13 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg and thirteen Al atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and six Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.06 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1726835
title: Materials Data on PrH3CSO7 by Materials Project

description: PrCH3SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.78 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S4+ atom.
DOI: 10.17188/1726837
title: Materials Data on Zn4SO13 by Materials Project

description: Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1726838
title: Materials Data on Na9Ni7O16 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: 10.17188/1726839
title: Materials Data on NdCuNi4 by Materials Project

description: NdNi4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Cu atoms. There are a spread of Nd–Ni bond distances ranging from 2.81–3.20 Å. All Nd–Cu bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent Cu atoms. All Ni–Ni bond lengths are 2.44 Å. Both Ni–Cu bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Cu atoms to form NiNd4Cu2Ni6 cuboctahedra that share corners with four equivalent CuNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Cu2Ni6 cuboctahedra, edges with four equivalent CuNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Cu2Ni6 cuboctahedra, faces with four equivalent CuNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Cu2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–Cu bond lengths are 2.49 Å. Cu is bonded to four equivalent Nd and eight Ni atoms to form CuNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Cu2Ni6 cuboctahedra, corners with eight equivalent CuNd4Ni8 cuboctahedra, edges with two equivalent CuNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Cu2Ni6 cuboctahedra, faces with two equivalent CuNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Cu2Ni6 cuboctahedra.
DOI: 10.17188/1726840
title: Materials Data on DyCuSn by Materials Project

description: DyCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of face and edge-sharing DyCu6Sn6 cuboctahedra. All Dy–Cu bond lengths are 3.20 Å. All Dy–Sn bond lengths are 3.20 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cu atoms.
DOI: 10.17188/1726841
title: Materials Data on DyAlCu4 by Materials Project

description: DyCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.28 Å) Dy–Cu bond lengths. All Dy–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy, six equivalent Cu, and three equivalent Al atoms to form CuDy3Al3Cu6 cuboctahedra that share corners with nine equivalent AlDy3Cu9 cuboctahedra, corners with twelve equivalent CuDy4Al2Cu6 cuboctahedra, edges with six equivalent CuDy3Al3Cu6 cuboctahedra, faces with three equivalent AlDy3Cu9 cuboctahedra, and faces with twenty CuDy3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Dy, six Cu, and two equivalent Al atoms to form distorted CuDy4Al2Cu6 cuboctahedra that share corners with four equivalent AlDy3Cu9 cuboctahedra, corners with twenty CuDy3Al3Cu6 cuboctahedra, edges with ten equivalent CuDy4Al2Cu6 cuboctahedra, faces with six equivalent AlDy3Cu9 cuboctahedra, and faces with sixteen CuDy3Al3Cu6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Dy and nine Cu atoms to form distorted AlDy3Cu9 cuboctahedra that share corners with twenty-one CuDy3Al3Cu6 cuboctahedra, edges with six equivalent AlDy3Cu9 cuboctahedra, faces with two equivalent AlDy3Cu9 cuboctahedra, and faces with twenty-one CuDy3Al3Cu6 cuboctahedra.
DOI: 10.17188/1726842
title: Materials Data on Al4Fe(SiO6)2 by Materials Project

description: FeAl4(SiO6)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.87 Å) and two longer (1.99 Å) Fe–O bond length. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms.
DOI: 10.17188/1726843
title: Materials Data on CoNiTe4 by Materials Project

description: CoNiTe4 is Calaverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CoNiTe4 sheet oriented in the (0, 1, 1) direction. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share edges with two equivalent CoTe6 octahedra and edges with four equivalent NiTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share edges with two equivalent NiTe6 octahedra and edges with four equivalent CoTe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.
DOI: 10.17188/1726844
title: Materials Data on KRb2GaBr6 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