Materials Data on Mn3Al2V3 by Materials Project

Abstract

V3Mn3Al2 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.56–2.60 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.57 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.98 Å) and three longer (2.99 Å) V–Mn bond lengths. There are three shorter (2.57 Å) and one longer (2.59 Å) V–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.54 Å) and three longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.56 Å) and one longer (2.61 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms.