• Formula : Fe3C
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.5144
    b = 5.0787
    c = 6.7297
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.285
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of cementite, Fe3C,
    The Journal of the Iron and Steel Institute 142, 95 (1940)

Band structure with spin-orbit coupling