• Formula : KCu3S2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.773
    b = 3.946
    c = 8.182
    α = 90.0
    β = 113.5
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.4298 eV
    Direct Gap = 0.463 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    K Cu3 S2, ein neues Thiocuprat,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 11 (1977)

Band structure with spin-orbit coupling