cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721190
title: Materials Data on V3Fe3C by Materials Project

description: V3Fe3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V is bonded in a distorted bent 150 degrees geometry to six Fe and two equivalent C atoms. There are two shorter (2.59 Å) and four longer (2.71 Å) V–Fe bond lengths. Both V–C bond lengths are 2.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent V and six equivalent Fe atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent FeV6Fe6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with fourteen FeV6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.30 Å. In the second Fe site, Fe is bonded to six equivalent V and six Fe atoms to form distorted FeV6Fe6 cuboctahedra that share corners with nine FeV6Fe6 cuboctahedra, corners with three equivalent CV6 octahedra, faces with thirteen FeV6Fe6 cuboctahedra, and faces with three equivalent CV6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–Fe bond lengths are 2.42 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent FeV6Fe6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent FeV6Fe6 cuboctahedra, and faces with six equivalent FeV6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1721191
title: Materials Data on Nb6TlTe8 by Materials Project

description: Nb6TlTe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Tl–Te bond lengths are 3.49 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.
DOI: 10.17188/1721192
title: Materials Data on Cu9Sb(AsS6)2 by Materials Project

description: Cu9Sb(AsS6)2 is Stannite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sb–S bond lengths are 2.46 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1721193
title: Materials Data on Pa3Al by Materials Project

description: Pa3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Al atoms to form PaPa8Al4 cuboctahedra that share corners with twelve equivalent PaPa8Al4 cuboctahedra, edges with eight equivalent AlPa12 cuboctahedra, edges with sixteen equivalent PaPa8Al4 cuboctahedra, faces with four equivalent AlPa12 cuboctahedra, and faces with fourteen equivalent PaPa8Al4 cuboctahedra. All Pa–Pa bond lengths are 3.20 Å. All Pa–Al bond lengths are 3.20 Å. Al is bonded to twelve equivalent Pa atoms to form AlPa12 cuboctahedra that share corners with twelve equivalent AlPa12 cuboctahedra, edges with twenty-four equivalent PaPa8Al4 cuboctahedra, faces with six equivalent AlPa12 cuboctahedra, and faces with twelve equivalent PaPa8Al4 cuboctahedra.
DOI: 10.17188/1721194
title: Materials Data on Sr2MnMoO6 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: 10.17188/1721195
title: Materials Data on ZnPbO3 by Materials Project

description: ZnPbO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with three equivalent PbO6 octahedra, corners with six equivalent ZnO6 octahedra, edges with three equivalent PbO6 octahedra, and a faceface with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.32 Å) Zn–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted PbO6 octahedra that share corners with three equivalent ZnO6 octahedra, corners with six equivalent PbO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are three shorter (2.18 Å) and three longer (2.28 Å) Pb–O bond lengths. O2- is bonded to two equivalent Zn2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OZn2Pb2 trigonal pyramids.
DOI: 10.17188/1721197
title: Materials Data on YbCe2CuSe5 by Materials Project

description: YbCe2CuSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.82–2.96 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.22 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.42 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–77°. There are a spread of Cu–Se bond distances ranging from 2.38–2.52 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb3+, two equivalent Ce3+, and three equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ce3+ atoms. In the third Se2- site, Se2- is bonded to one Yb3+ and four Ce3+ atoms to form distorted SeYbCe4 square pyramids that share corners with six SeCe4Cu trigonal bipyramids, edges with two equivalent SeYbCe4 square pyramids, and edges with five SeCe4Cu trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SeCe4Cu trigonal bipyramids that share corners with four equivalent SeYbCe4 square pyramids, corners with four equivalent SeYb2Ce3 trigonal bipyramids, edges with two equivalent SeYbCe4 square pyramids, and edges with three SeCe4Cu trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Yb3+ and three equivalent Ce3+ atoms to form distorted SeYb2Ce3 trigonal bipyramids that share corners with two equivalent SeYbCe4 square pyramids, corners with four equivalent SeCe4Cu trigonal bipyramids, edges with three equivalent SeYbCe4 square pyramids, and edges with five SeCe4Cu trigonal bipyramids.
DOI: 10.17188/1721198
title: Materials Data on SmMgPd by Materials Project

description: MgSmPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.74 Å) and two longer (2.95 Å) Mg–Pd bond lengths. Sm is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.06 Å) and one longer (3.16 Å) Sm–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms.
DOI: 10.17188/1721200
title: Materials Data on BaSrEuCu3O7 by Materials Project

description: BaSrEuCu3O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.48 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.12 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1721201
title: Materials Data on SrIrN2 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: 10.17188/1721202
title: Materials Data on Pr2Ga7Ni by Materials Project

description: Pr2NiGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.35 Å. There are a spread of Pr–Ga bond distances ranging from 3.17–3.32 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.23–3.55 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.39 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four Pr, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Pr and eight Ga atoms to form a mixture of distorted corner and face-sharing GaPr4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.58–3.04 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. The Ga–Ga bond length is 2.48 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Pr, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1721203
title: Materials Data on LiAl2FeO6 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: 10.17188/1721204
title: Materials Data on TbMg3 by Materials Project

description: TbMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tb atoms to form distorted MgTb4Mg8 cuboctahedra that share corners with four equivalent TbMg12 cuboctahedra, corners with fourteen MgTb4Mg8 cuboctahedra, edges with six equivalent TbMg12 cuboctahedra, edges with twelve MgTb4Mg8 cuboctahedra, faces with four equivalent TbMg12 cuboctahedra, and faces with sixteen MgTb4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.43 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tb atoms to form distorted MgTb4Mg8 cuboctahedra that share corners with four equivalent TbMg12 cuboctahedra, corners with fourteen MgTb4Mg8 cuboctahedra, edges with six equivalent TbMg12 cuboctahedra, edges with twelve MgTb4Mg8 cuboctahedra, faces with four equivalent TbMg12 cuboctahedra, and faces with sixteen MgTb4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Tb bond lengths. Tb is bonded to twelve Mg atoms to form TbMg12 cuboctahedra that share corners with six equivalent TbMg12 cuboctahedra, corners with twelve MgTb4Mg8 cuboctahedra, edges with eighteen MgTb4Mg8 cuboctahedra, faces with eight equivalent TbMg12 cuboctahedra, and faces with twelve MgTb4Mg8 cuboctahedra.
DOI: 10.17188/1721205
title: Materials Data on Li3Mn2P2(CO7)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: 10.17188/1721206
title: Materials Data on Cd3P by Materials Project

description: Cd3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent P atoms to form distorted CdCd8P4 cuboctahedra that share corners with twelve equivalent CdCd8P4 cuboctahedra, edges with eight equivalent PCd12 cuboctahedra, edges with sixteen equivalent CdCd8P4 cuboctahedra, faces with four equivalent PCd12 cuboctahedra, and faces with fourteen equivalent CdCd8P4 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å. All Cd–P bond lengths are 3.11 Å. P is bonded to twelve equivalent Cd atoms to form PCd12 cuboctahedra that share corners with twelve equivalent PCd12 cuboctahedra, edges with twenty-four equivalent CdCd8P4 cuboctahedra, faces with six equivalent PCd12 cuboctahedra, and faces with twelve equivalent CdCd8P4 cuboctahedra.
DOI: 10.17188/1721208
title: Materials Data on MgCu2TeO12 by Materials Project

description: MgO6Cu2TeO6 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Cu2TeO6 sheet oriented in the (0, 0, 1) direction and one MgO6 sheet oriented in the (0, 0, 1) direction. In the Cu2TeO6 sheet, Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share edges with three equivalent CuO6 octahedra and edges with three equivalent TeO6 octahedra. All Cu–O bond lengths are 2.08 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with six equivalent CuO6 octahedra. All Te–O bond lengths are 1.97 Å. O is bonded in a distorted T-shaped geometry to two equivalent Cu and one Te atom. In the MgO6 sheet, Mg is bonded in a hexagonal planar geometry to six equivalent O atoms. All Mg–O bond lengths are 2.30 Å. O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.29 Å.
DOI: 10.17188/1721210
title: Materials Data on Tb3(SbPd2)4 by Materials Project

description: Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tb and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.
DOI: 10.17188/1721212
title: Materials Data on Ca2CdN2 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: 10.17188/1721213
title: Materials Data on SbRuSe by Materials Project

description: RuSbSe is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent Sb3- and three equivalent Se2- atoms to form RuSb3Se3 octahedra that share corners with eight equivalent RuSb3Se3 octahedra, corners with three equivalent SbRu3Se tetrahedra, corners with three equivalent SeSbRu3 tetrahedra, and edges with two equivalent RuSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ru–Sb bond distances ranging from 2.65–2.69 Å. There are a spread of Ru–Se bond distances ranging from 2.46–2.50 Å. Sb3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted SbRu3Se tetrahedra that share corners with three equivalent RuSb3Se3 octahedra, corners with four equivalent SbRu3Se tetrahedra, corners with nine equivalent SeSbRu3 tetrahedra, and an edgeedge with one SbRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. The Sb–Se bond length is 2.76 Å. Se2- is bonded to three equivalent Ru5+ and one Sb3- atom to form SeSbRu3 tetrahedra that share corners with three equivalent RuSb3Se3 octahedra, corners with four equivalent SeSbRu3 tetrahedra, corners with nine equivalent SbRu3Se tetrahedra, and an edgeedge with one SeSbRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.
DOI: 10.17188/1721214
title: Materials Data on Ti5SiSb2 by Materials Project

description: Ti5Sb2Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent Sb3- atoms. Both Ti–Ti bond lengths are 2.55 Å. All Ti–Sb bond lengths are 2.74 Å. In the second Ti2+ site, Ti2+ is bonded to two equivalent Si4- and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing TiSi2Sb4 pentagonal pyramids. Both Ti–Si bond lengths are 2.64 Å. There are a spread of Ti–Sb bond distances ranging from 2.79–3.03 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent Ti2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.55 Å. Sb3- is bonded in a 10-coordinate geometry to ten Ti2+ atoms.
DOI: 10.17188/1721215
title: Materials Data on Zn3FeN3 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: 10.17188/1721216
title: Materials Data on Rb2NaBiBr6 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