• Formula : Cu(IrS2)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.8474
    b = 9.8474
    c = 9.8474
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 138
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.749
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and magnetic studies of metal-insulator transition in thiospinel CuIr2S4 Sample: T = 295 K,
    Journal of the Physical Society of Japan 63, 3333 (1994)

Band structure with spin-orbit coupling