• Formula : Fe3Si
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.655
    b = 5.655
    c = 5.655
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.618
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    An X-ray study of iron-rich iron-silicon alloys,
    Journal of the Iron and Steel Institute 152, 457 (1945)

Band structure with spin-orbit coupling