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Materials Data on AlCu3 by Materials Project

Cu3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight equivalent Cu and six equivalent Al atoms. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 2.92 Å. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Cu–Al bond lengths are 2.53 Å. Al is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms.

36 MATERIALS SCIENCE↗

Materials Data on AlCu3 by Materials Project

Cu3Al is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with eight equivalent AlCu12 cuboctahedra, corners with ten CuAl4Cu8 cuboctahedra, edges with eighteen CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with fourteen CuAl4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.61 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with four equivalent AlCu12 cuboctahedra, corners with fourteen CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with sixteen CuAl4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.60 Å. There are a spread of Cu–Al bond distances ranging from 2.59–2.61 Å. Al is bonded to twelve Cu atoms to form AlCu12 cuboctahedra that share corners with two equivalent AlCu12 cuboctahedra, corners with sixteen CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve equivalent CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with fourteen CuAl4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on AlCu3 by Materials Project

Cu3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with twelve equivalent CuAl4Cu8 cuboctahedra, edges with eight equivalent AlCu12 cuboctahedra, edges with sixteen equivalent CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with fourteen equivalent CuAl4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. All Cu–Al bond lengths are 2.60 Å. Al is bonded to twelve equivalent Cu atoms to form AlCu12 cuboctahedra that share corners with twelve equivalent AlCu12 cuboctahedra, edges with twenty-four equivalent CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with twelve equivalent CuAl4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on AlCu3 by Materials Project

Cu3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with four equivalent AlCu12 cuboctahedra, corners with fourteen equivalent CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve equivalent CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with sixteen equivalent CuAl4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.62 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.60 Å. Al is bonded to twelve equivalent Cu atoms to form AlCu12 cuboctahedra that share corners with six equivalent AlCu12 cuboctahedra, corners with twelve equivalent CuAl4Cu8 cuboctahedra, edges with eighteen equivalent CuAl4Cu8 cuboctahedra, faces with eight equivalent AlCu12 cuboctahedra, and faces with twelve equivalent CuAl4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗