• Formula : Al5Fe
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.6559
    b = 6.4154
    c = 4.2184
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.724
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of the iron--aluminium phase with the approximate composition Fe~2~Al~5~,
    Acta Crystallographica Section B 50, 313 (1994)

Band structure with spin-orbit coupling