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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErAlCu by Materials Project

ErCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.21 Å) Er–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al7Cu16 by Materials Project

Er6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (3.03 Å) Er–Cu bond lengths. All Er–Al bond lengths are 3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Er, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.66 Å. There are one shorter (2.59 Å) and three longer (2.67 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Er and eight Cu atoms to form a mixture of distorted corner and face-sharing AlEr4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlCu4 by Materials Project

ErCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.27 Å) Er–Cu bond lengths. All Er–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, six equivalent Cu, and three equivalent Al atoms to form CuEr3Al3Cu6 cuboctahedra that share corners with nine equivalent AlEr3Cu9 cuboctahedra, corners with twelve equivalent CuEr4Al2Cu6 cuboctahedra, edges with six equivalent CuEr3Al3Cu6 cuboctahedra, faces with three equivalent AlEr3Cu9 cuboctahedra, and faces with twenty CuEr3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Er, six Cu, and two equivalent Al atoms to form distorted CuEr4Al2Cu6 cuboctahedra that share corners with four equivalent AlEr3Cu9 cuboctahedra, corners with twenty CuEr3Al3Cu6 cuboctahedra, edges with ten equivalent CuEr4Al2Cu6 cuboctahedra, faces with six equivalent AlEr3Cu9 cuboctahedra, and faces with sixteen CuEr3Al3Cu6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Er and nine Cu atoms to form distorted AlEr3Cu9 cuboctahedra that share corners with twenty-one CuEr3Al3Cu6 cuboctahedra, edges with six equivalent AlEr3Cu9 cuboctahedra, faces with two equivalent AlEr3Cu9 cuboctahedra, and faces with twenty-one CuEr3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Al2Cu)4 by Materials Project

Al8Cu4Er crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Er–Cu bond lengths are 3.36 Å. There are four shorter (3.06 Å) and eight longer (3.19 Å) Er–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and four longer (2.69 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 Er, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AlCu by Materials Project

Er2CuAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Er–Cu bond lengths are 2.99 Å. All Er–Al bond lengths are 3.11 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗