Materials Data on NdAl3Cu by Materials Project

Abstract

NdCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.31 Å. There are four shorter (3.15 Å) and eight longer (3.40 Å) Nd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Nd and five Al atoms. There are one shorter (2.39 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Nd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Nd and two equivalent Cu atoms.