Fe3Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Fe(2) and two equivalent Al(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms. Al(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.
Fe3Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Fe(2) and two equivalent Al(1) atoms. Both Fe(1)-Fe(2) bond lengths are 2.47 Å. Both Fe(1)-Al(1) bond lengths are 2.48 Å. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.55 Å. Al(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms.