Materials Data on Al2Ni3 by Materials Project

Ni3Al2 is Heusler-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ni and four equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. All Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Al bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to twelve Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.81 Å. Both Ni–Al bond lengths are 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to nine Ni atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Ni atoms.