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AlNd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Nd–Al bond lengths are 3.23 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
AlNd crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Nd–Al bond distances ranging from 3.16–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Nd–Al bond distances ranging from 3.16–3.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Nd and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to eight Nd and four Al atoms to form a mixture of distorted face, edge, and corner-sharing AlNd8Al4 cuboctahedra. Both Al–Al bond lengths are 2.88 Å.