Materials Data on Mn11Al4V by Materials Project

Abstract

VMn11Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight Mn atoms. All V–Mn bond lengths are 2.49 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four Al atoms. All Mn–Mn bond lengths are 2.47 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four Al atoms. All Mn–Mn bond lengths are 2.49 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Al atoms. The Mn–Mn bond length is 2.50 Å. There are three shorter (2.48 Å) and one longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six Al atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Mn–Al bond lengths. In the seventh Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.87 Å. In the eighth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 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 fourteen Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.