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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Mn(Al3Cu)8 by Materials Project

Ce3Mn(CuAl3)8 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.45 Å. There are eight shorter (3.16 Å) and four longer (3.24 Å) Ce–Al bond lengths. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.73 Å. Cu is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Cu, and six Al atoms. There are four shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Cu by Materials Project

CuAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twenty AlAl12 cuboctahedra, edges with eight equivalent AlAl4Cu4 cuboctahedra, and faces with eight equivalent AlAl12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Cu and four equivalent Al atoms to form distorted AlAl4Cu4 cuboctahedra that share corners with sixteen AlAl12 cuboctahedra, edges with sixteen AlAl12 cuboctahedra, and faces with six equivalent AlAl4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Cu by Materials Project

CuAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Al atoms to form CuAl12 cuboctahedra that share corners with twelve equivalent CuAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Cu4 cuboctahedra, faces with six equivalent CuAl12 cuboctahedra, and faces with twelve equivalent AlAl8Cu4 cuboctahedra. All Cu–Al bond lengths are 2.77 Å. Al is bonded to four equivalent Cu and eight equivalent Al atoms to form AlAl8Cu4 cuboctahedra that share corners with twelve equivalent AlAl8Cu4 cuboctahedra, edges with eight equivalent CuAl12 cuboctahedra, edges with sixteen equivalent AlAl8Cu4 cuboctahedra, faces with four equivalent CuAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Cu4 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗