Materials Data on YAlCu by Materials Project

Abstract

AlCuY crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Al atoms. All Y–Cu bond lengths are 3.17 Å. All Y–Al bond lengths are 2.84 Å. In the second Y site, Y is bonded in a distorted q6 geometry to three equivalent Cu and six equivalent Al atoms. All Y–Cu bond lengths are 2.87 Å. All Y–Al bond lengths are 2.82 Å. Cu is bonded in a 7-coordinate geometry to five Y and two equivalent Al atoms. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 6-coordinate geometry to four Y, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å.