cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747152
title: Materials Data on U3SiPt5 by Materials Project

description: U3Pt5Si crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a 9-coordinate geometry to ten Pt2- and one Si4- atom. There are a spread of U–Pt bond distances ranging from 2.93–3.47 Å. The U–Si bond length is 3.27 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 6-coordinate geometry to seven Pt2- and one Si4- atom. There are a spread of U–Pt bond distances ranging from 2.86–3.30 Å. The U–Si bond length is 2.96 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to five U+4.67+, two equivalent Pt2-, and one Si4- atom. There are one shorter (2.87 Å) and one longer (2.92 Å) Pt–Pt bond lengths. The Pt–Si bond length is 2.54 Å. In the second Pt2- site, Pt2- is bonded in a 11-coordinate geometry to six U+4.67+, four Pt2-, and one Si4- atom. There are one shorter (2.84 Å) and one longer (2.94 Å) Pt–Pt bond lengths. The Pt–Si bond length is 2.55 Å. In the third Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five U+4.67+, two equivalent Pt2-, and two equivalent Si4- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Pt–Si bond lengths. Si4- is bonded in a 7-coordinate geometry to three U+4.67+ and six Pt2- atoms.
DOI: 10.17188/1747153
title: Materials Data on ScAu4 by Materials Project

description: Au4Sc crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sc2+ is bonded to twelve equivalent Au+0.50- atoms to form a mixture of edge and face-sharing ScAu12 cuboctahedra. There are eight shorter (2.93 Å) and four longer (2.98 Å) Sc–Au bond lengths. Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Sc2+ atoms.
DOI: 10.17188/1747154
title: Materials Data on Na3CoBAsO7 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: 10.17188/1747155
title: Materials Data on Rb2TeH6SeO10 by Materials Project

description: Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.40 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.
DOI: 10.17188/1747156
title: Materials Data on SmHf by Materials Project

description: SmHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Hf atoms to form SmSm6Hf6 cuboctahedra that share corners with eighteen equivalent SmSm6Hf6 cuboctahedra, edges with six equivalent SmSm6Hf6 cuboctahedra, edges with twelve equivalent HfSm6Hf6 cuboctahedra, faces with eight equivalent SmSm6Hf6 cuboctahedra, and faces with twelve equivalent HfSm6Hf6 cuboctahedra. All Sm–Sm bond lengths are 3.38 Å. All Sm–Hf bond lengths are 3.37 Å. Hf is bonded to six equivalent Sm and six equivalent Hf atoms to form HfSm6Hf6 cuboctahedra that share corners with eighteen equivalent HfSm6Hf6 cuboctahedra, edges with six equivalent HfSm6Hf6 cuboctahedra, edges with twelve equivalent SmSm6Hf6 cuboctahedra, faces with eight equivalent HfSm6Hf6 cuboctahedra, and faces with twelve equivalent SmSm6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.
DOI: 10.17188/1747158
title: Materials Data on Cd2Hg2H(SeO5)2 by Materials Project

description: Hg2Cd2H(SeO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–3.05 Å. Cd2+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Cd–H bond length is 2.49 Å. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ atoms. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.
DOI: 10.17188/1747159
title: Materials Data on Pr2CuSb3 by Materials Project

description: (PrSb)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 PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Pr–Sb bond length is 2.73 Å. Sb+2.33- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1747160
title: Materials Data on Sr2SmUO6 by Materials Project

description: Sr2USmO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent SmO6 octahedra. All Sr–O bond lengths are 3.12 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.27 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Sm3+ atom.
DOI: 10.17188/1747162
title: Materials Data on PH9PtC3Cl2 by Materials Project

description: PtC3PH9Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PtC3PH9Cl2 clusters. Pt2- is bonded in a rectangular see-saw-like geometry to one P5+ and three Cl1- atoms. The Pt–P bond length is 2.22 Å. There are a spread of Pt–Cl bond distances ranging from 2.31–2.46 Å. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a distorted tetrahedral geometry to one Pt2- and three C+3.33- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1747163
title: Materials Data on In2AgTe3I by Materials Project

description: AgIn2Te3I crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to three Te2- and one I1- atom to form AgTe3I tetrahedra that share corners with two equivalent AgTe3I tetrahedra and corners with seven InTe3I tetrahedra. There are one shorter (2.79 Å) and two longer (2.80 Å) Ag–Te bond lengths. The Ag–I bond length is 2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with three equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are one shorter (2.82 Å) and two longer (2.88 Å) In–Te bond lengths. The In–I bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra. I1- is bonded in a water-like geometry to one Ag1+ and one In3+ atom.
DOI: 10.17188/1747165
title: Materials Data on LaP3O7 by Materials Project

description: LaP3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3O7 sheet oriented in the (0, -1, 1) direction. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the second P+3.67+ site, P+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one P+3.67+ atom.
DOI: 10.17188/1747166
title: Materials Data on Li3Fe9O5F11 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: 10.17188/1747167
title: Materials Data on Re(RhO3)2 by Materials Project

description: Re(RhO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is four shorter (1.94 Å) and two longer (1.95 Å) Re–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent RhO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re6+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re6+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1747168
title: Materials Data on FeMo3PdN by Materials Project

description: Mo3FePdN crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to three equivalent Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.94 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine equivalent Mo and three equivalent Pd atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with six equivalent FeMo9Pd3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with six equivalent FeMo9Pd3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Pd bond lengths are 2.53 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Fe atoms. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with three equivalent FeMo9Pd3 cuboctahedra, and faces with four equivalent FeMo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1747171
title: Materials Data on MgGePd2 by Materials Project

description: MgPd2Ge 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 Pd and six equivalent Ge atoms. All Mg–Pd bond lengths are 2.73 Å. All Mg–Ge bond lengths are 3.16 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.73 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Pd atoms.
DOI: 10.17188/1747172
title: Materials Data on NaBeSi3O8 by Materials Project

description: NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1747173
title: Materials Data on Li4Ti5Co3O16 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: 10.17188/1747175
title: Materials Data on LiEuBi by Materials Project

description: LiEuBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Bi atoms. There are a spread of Li–Eu bond distances ranging from 3.39–3.81 Å. There are a spread of Li–Bi bond distances ranging from 2.89–3.19 Å. Eu is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.41–3.79 Å. Bi is bonded in a 3-coordinate geometry to four equivalent Li and six equivalent Eu atoms.
DOI: 10.17188/1747176
title: Materials Data on NaTl2Sn by Materials Project

description: NaTl2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Tl–Sn bond lengths are 3.37 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1747177
title: Materials Data on Er4MgGe4 by Materials Project

description: MgEr4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.74–3.12 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.27 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.82–3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Er, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Er, and one Ge atom. The Ge–Ge bond length is 2.73 Å.
DOI: 10.17188/1747178
title: Materials Data on Rb3TlCl6 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