• Formula : FeCuS2
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.28563
    b = 5.28563
    c = 10.41917
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.762
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The low-temperature and high-pressure thermoelastic and structural properties of chalcopyrite, CuFeS2 T = 4.2 K,
    The Canadian Mineralogist 49, 1015 (2011)

Band structure with spin-orbit coupling