cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704279
title: Materials Data on Ga4Hg11(PCl4)4 by Materials Project

description: Hg11P4(GaCl4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight GaCl4 clusters and one Hg11P4 framework. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.17 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11P4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.52 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.54 Å. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra.
DOI: 10.17188/1704281
title: Materials Data on Nd2(CoCu)5 by Materials Project

description: Nd2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.91 Å) and two longer (2.99 Å) Nd–Co bond lengths. There are eight shorter (3.24 Å) and four longer (3.25 Å) Nd–Cu bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Nd–Co bond distances ranging from 2.87–3.25 Å. All Nd–Cu bond lengths are 3.22 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, five Co, and four equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.99 Å. All Co–Cu bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.51 Å) Co–Cu bond lengths. In the third Co site, Co is bonded to four equivalent Nd, four equivalent Co, and four equivalent Cu atoms to form CoNd4Co4Cu4 cuboctahedra that share corners with four equivalent CoNd4Co4Cu4 cuboctahedra, corners with twelve CuNd4Co5Cu3 cuboctahedra, edges with two equivalent CoNd4Co4Cu4 cuboctahedra, edges with eight equivalent CuNd4Co5Cu3 cuboctahedra, faces with two equivalent CoNd4Co4Cu4 cuboctahedra, and faces with eight equivalent CuNd4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Nd, four equivalent Co, and four equivalent Cu atoms to form CuNd4Co4Cu4 cuboctahedra that share corners with four equivalent CoNd4Co4Cu4 cuboctahedra, corners with twelve CuNd4Co5Cu3 cuboctahedra, edges with ten CuNd4Co5Cu3 cuboctahedra, and faces with ten CuNd4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to four Nd, five Co, and three Cu atoms to form CuNd4Co5Cu3 cuboctahedra that share corners with two equivalent CoNd4Co4Cu4 cuboctahedra, corners with fourteen CuNd4Co4Cu4 cuboctahedra, edges with two equivalent CoNd4Co4Cu4 cuboctahedra, edges with eight CuNd4Co5Cu3 cuboctahedra, faces with two equivalent CoNd4Co4Cu4 cuboctahedra, and faces with eight CuNd4Co4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å.
DOI: 10.17188/1704282
title: Materials Data on KTl2Pb by Materials Project

description: KTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KTl2Pb ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to two equivalent Tl atoms. Both K–Tl bond lengths are 3.54 Å. Tl is bonded in a linear geometry to one K and one Pb atom. The Tl–Pb bond length is 2.88 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1704283
title: Materials Data on LaMn2CdO6 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: 10.17188/1704284
title: Materials Data on P4Pb2O15 by Materials Project

description: Pb2P4O13O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb2P4O13 sheet oriented in the (0, 1, 0) direction. In the Pb2P4O13 sheet, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 1.99–2.27 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom.
DOI: 10.17188/1704285
title: Materials Data on Ti2MnCu by Materials Project

description: Ti2MnCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MnCu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mn and one Cu atom. The Ti–Mn bond length is 2.10 Å. The Ti–Cu bond length is 2.56 Å. Mn is bonded in a linear geometry to two equivalent Ti atoms. Cu is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1704286
title: Materials Data on Sr2LiGe3 by Materials Project

description: LiSr2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Sr and five Ge atoms. The Li–Sr bond length is 3.46 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Li and nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.32–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1704287
title: Materials Data on Cd3NO8 by Materials Project

description: Cd3NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cd3NO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. In the third Cd site, Cd is bonded to six O atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the second O site, O is bonded to five Cd atoms to form edge-sharing OCd5 square pyramids. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1704288
title: Materials Data on CaCoBiO5 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: 10.17188/1704289
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to eight equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.15 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.85 Å. Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths.
DOI: 10.17188/1704290
title: Materials Data on Co(RhS2)2 by Materials Project

description: CoRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.40 Å. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.14 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Co2+ atom.
DOI: 10.17188/1704291
title: Materials Data on Sc6Co16Si7 by Materials Project

description: Sc6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.88 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.33 Å. In the second Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.50 Å) Co–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent Sc2+ and eight Co1+ atoms to form a mixture of corner and face-sharing SiSc4Co8 cuboctahedra. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms.
DOI: 10.17188/1704292
title: Materials Data on Al2FeO4 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: 10.17188/1704293
title: Materials Data on HfAlTc2 by Materials Project

description: HfTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTc2Al ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Tc atoms. Both Hf–Tc bond lengths are 2.33 Å. Tc is bonded in a linear geometry to one Hf and one Al atom. The Tc–Al bond length is 2.48 Å. Al is bonded in a linear geometry to two equivalent Tc atoms.
DOI: 10.17188/1704294
title: Materials Data on Nd2MgS4 by Materials Project

description: MgNd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.69–2.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Nd3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms.
DOI: 10.17188/1704295
title: Materials Data on SnO2 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: 10.17188/1704296
title: Materials Data on Li5NiOF5 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: 10.17188/1704298
title: Materials Data on Li7Mn5O12 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: 10.17188/1704299
title: Materials Data on Ta4AlN3 by Materials Project

description: Ta4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. There are three shorter (2.21 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.81 Å. All Ta–N bond lengths are 2.23 Å. Al is bonded to six equivalent Ta and six equivalent Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with six equivalent AlTa6Al6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with six equivalent AlTa6Al6 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with six equivalent AlTa6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–Al bond lengths are 2.98 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge, face, and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six Ta atoms to form NTa6 octahedra that share corners with three equivalent AlTa6Al6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with three equivalent AlTa6Al6 cuboctahedra, edges with six equivalent NTa6 octahedra, and a faceface with one NTa6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1704300
title: Materials Data on TbAlGe by Materials Project

description: TbAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Tb–Al bond lengths are 3.20 Å. There are a spread of Tb–Ge bond distances ranging from 2.97–3.10 Å. Al is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Al–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms.
DOI: 10.17188/1704301
title: Materials Data on Ta3Cr5N4 by Materials Project

description: (CrTaN)2TaCr3N2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CrTaN sheet oriented in the (0, 0, 1) direction and one TaCr3N2 sheet oriented in the (0, 0, 1) direction. In the CrTaN sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.30 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.32 Å) Ta–N bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.10 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.08 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 19°. In the second N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 18°. In the TaCr3N2 sheet, Ta is bonded to five N atoms to form TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.13 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.06 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 1.87 Å. In the third Cr site, Cr is bonded to five N atoms to form CrN5 square pyramids that share corners with four equivalent CrN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.12 Å) and one longer (2.17 Å) Cr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Cr atoms to form a mixture of corner and edge-sharing NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N is bonded to one Ta and five Cr atoms to form NTaCr5 octahedra that share corners with four equivalent NTaCr5 octahedra and edges with eight NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 12°.
DOI: 10.17188/1704302
title: Materials Data on V(SO4)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: 10.17188/1704303
title: Materials Data on SrLaTl2 by Materials Project

description: SrLaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrLaTl2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Tl atoms. Both Sr–Tl bond lengths are 3.36 Å. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.15 Å. Tl is bonded in a linear geometry to one Sr and one La atom.
DOI: 10.17188/1704304
title: Materials Data on ZrGaCo2 by Materials Project

description: ZrCo2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCo2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.07 Å. Co is bonded in a linear geometry to one Zr and one Ga atom. The Co–Ga bond length is 2.38 Å. Ga is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1704305
title: Materials Data on LiFeSiO4 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: 10.17188/1704306
title: Materials Data on PmNdIr2 by Materials Project

description: PmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.06 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.