• Formula : Fe
  • Space Group : Im-3m (229)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.886
    b = 2.886
    c = 2.886
    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 = 0.000 eV
    Metallicity = 0.788
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The lattice expansion of iron Locality: synthetic Sample: at T = 921 K,
    Proceedings of the Royal Society of London A 229, 459 (1955)

Band structure with spin-orbit coupling