• Formula : FeS2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.38
    b = 5.38
    c = 5.38
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.299
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of some metallic sulfides Locality: natural, unknown,
    American Mineralogist 10, 281 (1925)

Band structure with spin-orbit coupling