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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbAlCu2 by Materials Project

TbCu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tb–Cu bond lengths are 2.80 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Al atoms. All Cu–Al bond lengths are 2.80 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Al2Cu)4 by Materials Project

Tb(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Tb–Cu bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cu is bonded to two equivalent Tb, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing CuTb2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(AlCu)6 by Materials Project

Tb(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.20 Å) and eight longer (3.30 Å) Tb–Cu bond lengths. There are a spread of Tb–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, four Cu, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CuTb2Al6Cu4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.65 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Cu, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlCu by Materials Project

TbCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.91 Å) and four longer (2.93 Å) Tb–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Tb–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Al atoms. All Cu–Al bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Al atoms. All Cu–Al bond lengths are 2.76 Å. Al is bonded in a 12-coordinate geometry to six equivalent Tb, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlCu by Materials Project

TbCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.12 Å) and four longer (3.19 Å) Tb–Cu bond lengths. There are two shorter (3.13 Å) and four longer (3.19 Å) Tb–Al bond lengths. Cu is bonded to six equivalent Tb, two equivalent Cu, and four equivalent Al atoms to form CuTb6Al4Cu2 cuboctahedra that share corners with eight equivalent AlTb6Al2Cu4 cuboctahedra, corners with ten equivalent CuTb6Al4Cu2 cuboctahedra, edges with six equivalent CuTb6Al4Cu2 cuboctahedra, faces with six equivalent CuTb6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlTb6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. All Cu–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Tb, four equivalent Cu, and two equivalent Al atoms to form AlTb6Al2Cu4 cuboctahedra that share corners with eight equivalent CuTb6Al4Cu2 cuboctahedra, corners with ten equivalent AlTb6Al2Cu4 cuboctahedra, edges with six equivalent AlTb6Al2Cu4 cuboctahedra, faces with six equivalent AlTb6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuTb6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlCu4 by Materials Project

TbCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.28 Å) Tb–Cu bond lengths. All Tb–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tb, six equivalent Cu, and three equivalent Al atoms to form CuTb3Al3Cu6 cuboctahedra that share corners with nine equivalent AlTb3Cu9 cuboctahedra, corners with twelve equivalent CuTb4Al2Cu6 cuboctahedra, edges with six equivalent CuTb3Al3Cu6 cuboctahedra, faces with three equivalent AlTb3Cu9 cuboctahedra, and faces with twenty CuTb3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Tb, six Cu, and two equivalent Al atoms to form distorted CuTb4Al2Cu6 cuboctahedra that share corners with four equivalent AlTb3Cu9 cuboctahedra, corners with twenty CuTb3Al3Cu6 cuboctahedra, edges with ten equivalent CuTb4Al2Cu6 cuboctahedra, faces with six equivalent AlTb3Cu9 cuboctahedra, and faces with sixteen CuTb3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Tb and nine Cu atoms to form distorted AlTb3Cu9 cuboctahedra that share corners with twenty-one CuTb3Al3Cu6 cuboctahedra, edges with six equivalent AlTb3Cu9 cuboctahedra, faces with two equivalent AlTb3Cu9 cuboctahedra, and faces with twenty-one CuTb3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl3Cu2 by Materials Project

TbCu2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Cu and twelve equivalent Al atoms. All Tb–Cu bond lengths are 3.10 Å. All Tb–Al bond lengths are 3.36 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Al atoms. All Cu–Al bond lengths are 2.54 Å. Al is bonded to four equivalent Tb and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing AlTb4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2AlCu by Materials Project

Tb2CuAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Tb–Cu bond lengths are 3.03 Å. All Tb–Al bond lengths are 3.13 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗