cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718575
title: Materials Data on HoInPt2 by Materials Project

description: HoPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Ho–Pt bond lengths are 2.94 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Ho3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.94 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1718576
title: Materials Data on SiTc by Materials Project

description: TcSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Tc4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Tc–Si bond distances ranging from 2.41–2.69 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Tc4+ atoms.
DOI: 10.17188/1718577
title: Materials Data on ThCrO7 by Materials Project

description: (ThCrO6)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one ThCrO6 framework. In the ThCrO6 framework, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.36–2.40 Å. Cr is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.66 Å) and one longer (1.67 Å) Cr–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a distorted linear geometry to one Th and one Cr atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom.
DOI: 10.17188/1718578
title: Materials Data on Na2Mn3P2H2(C4O9)2 by Materials Project

description: Na2Mn3P2H2(CO3)6(C)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules and one Na2Mn3P2H2(CO3)6 framework. In the Na2Mn3P2H2(CO3)6 framework, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one C2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom.
DOI: 10.17188/1718579
title: Materials Data on Li(NO)6 by Materials Project

description: Li(N2O)2(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitrous acid molecules and four Li(N2O)2 clusters. In each Li(N2O)2 cluster, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.03 Å. There are two inequivalent N+1.83+ sites. In the first N+1.83+ site, N+1.83+ is bonded in a distorted bent 150 degrees geometry to one N+1.83+ and one O2- atom. The N–N bond length is 1.17 Å. The N–O bond length is 1.26 Å. In the second N+1.83+ site, N+1.83+ is bonded in a single-bond geometry to one N+1.83+ atom. O2- is bonded in an L-shaped geometry to one Li1+ and one N+1.83+ atom.
DOI: 10.17188/1718580
title: Materials Data on Ba2Nd2Al3(B4O9)3 by Materials Project

description: Ba2Nd2Al3(B4O9)3 crystallizes in the hexagonal P-62m space group. The structure is two-dimensional and consists of one Ba2Nd2Al3(B4O9)3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.11 Å) Ba–O bond lengths. Nd+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.74 Å) Nd–O bond lengths. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.88 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.35 Å) and three longer (1.57 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.73 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd+2.50+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd+2.50+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1718581
title: Materials Data on Li4Mn3CoO8 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: 10.17188/1718583
title: Materials Data on Al2CuTc by Materials Project

description: TcCuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcCuAl2 ribbons oriented in the (0, 1, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.45 Å. Cu is bonded in a linear geometry to two equivalent Al atoms. Both Cu–Al bond lengths are 2.40 Å. Al is bonded in a linear geometry to one Tc and one Cu atom.
DOI: 10.17188/1718585
title: Materials Data on TbYb3 by Materials Project

description: Yb3Tb is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Tb atoms to form YbTb4Yb8 cuboctahedra that share corners with four equivalent TbYb12 cuboctahedra, corners with fourteen equivalent YbTb4Yb8 cuboctahedra, edges with six equivalent TbYb12 cuboctahedra, edges with twelve equivalent YbTb4Yb8 cuboctahedra, faces with four equivalent TbYb12 cuboctahedra, and faces with sixteen equivalent YbTb4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.67–3.84 Å. There are two shorter (3.70 Å) and two longer (3.76 Å) Yb–Tb bond lengths. Tb is bonded to twelve equivalent Yb atoms to form TbYb12 cuboctahedra that share corners with six equivalent TbYb12 cuboctahedra, corners with twelve equivalent YbTb4Yb8 cuboctahedra, edges with eighteen equivalent YbTb4Yb8 cuboctahedra, faces with eight equivalent TbYb12 cuboctahedra, and faces with twelve equivalent YbTb4Yb8 cuboctahedra.
DOI: 10.17188/1718586
title: Materials Data on Li2CaMg by Materials Project

description: Li2CaMg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CaMg ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Ca and one Mg atom. The Li–Ca bond length is 3.46 Å. The Li–Mg bond length is 3.05 Å. Ca is bonded in a linear geometry to two equivalent Li atoms. Mg is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1718587
title: Materials Data on NaYPb2 by Materials Project

description: NaYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaYPb2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pb atoms. Both Na–Pb bond lengths are 3.08 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 3.02 Å. Pb is bonded in a linear geometry to one Na and one Y atom.
DOI: 10.17188/1718589
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with eighteen MgMg9Zn3 cuboctahedra, edges with eight MgMg7Zn5 cuboctahedra, and faces with thirteen MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.13 Å. There are two shorter (2.92 Å) and one longer (3.02 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg7Zn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.13 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–3.03 Å. In the third Mg site, Mg is bonded to eight Mg and four Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Zn4 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.82–3.09 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, edges with twelve MgMg9Zn3 cuboctahedra, and faces with fourteen MgMg9Zn3 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. There are two shorter (3.06 Å) and two longer (3.14 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1718590
title: Materials Data on ZnFe4CoO8 by Materials Project

description: Fe4CoZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.
DOI: 10.17188/1718591
title: Materials Data on Y3SiS2 by Materials Project

description: Y3SiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.82 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Y–S bond lengths. In the second Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–Si bond lengths are 2.82 Å. All Y–S bond lengths are 2.83 Å. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with two equivalent SiY6 octahedra, and edges with ten equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Y atoms to form SY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with five equivalent SiY6 octahedra, and edges with seven equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1718592
title: Materials Data on Li2MnNiO4 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: 10.17188/1718593
title: Materials Data on MnC4Br3N by Materials Project

description: MnBr3(C)3CN crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two hydrogen cyanide molecules; six medicinal charcoal molecules; and one MnBr3 ribbon oriented in the (0, 1, 0) direction. In the MnBr3 ribbon, Mn2+ is bonded to six Br1- atoms to form face-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.54–2.56 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1718594
title: Materials Data on LaCe(MnSi)4 by Materials Project

description: CeLa(MnSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.09 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.12 Å. Mn+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.72 Å.
DOI: 10.17188/1718595
title: Materials Data on U6Al43V4 by Materials Project

description: U6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one V, and fifteen Al atoms. The U–U bond length is 3.18 Å. The U–V bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.04–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one V, and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one U, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1718597
title: Materials Data on Li2CuB4(PbO5)2 by Materials Project

description: Li2Pb2CuB4O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1718598
title: Materials Data on Li2AlNiO4 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: 10.17188/1718599
title: Materials Data on Th3Cl by Materials Project

description: Th3Cl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four equivalent Cl atoms. All Th–Cl bond lengths are 3.51 Å. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Cl atoms. All Th–Cl bond lengths are 3.39 Å. Cl is bonded to twelve Th atoms to form a mixture of corner, edge, and face-sharing ClTh12 cuboctahedra.
DOI: 10.17188/1718600
title: Materials Data on Ba3(WN2)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