• Formula : Fe
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.468
    b = 3.468
    c = 3.468
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 8
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.514
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M605, P = 27.44 GPa, T = 1273 K,
    American Mineralogist 97, 1417 (2012)

Band structure with spin-orbit coupling