Materials Data on Nd5MgAl4 by Materials Project
MgNd5Al4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.35 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Nd–Al bond lengths are 3.19 Å. In the second Nd site, Nd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Nd–Al bond lengths. In the third Nd site, Nd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Nd–Al bond lengths are 3.23 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms.