• Formula : Fe(CuS)2
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.71
    b = 10.71
    c = 10.71
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.813
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) Sample: 2a CuFe(anti) superstructure model, alternative 2 Note: Energetically preferred model,
    American Mineralogist 90, 1265 (2005)

Band structure with spin-orbit coupling