• Formula : Ca(InS2)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.774
    b = 10.774
    c = 10.774
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 2.2045 eV
    Direct Gap = 2.205 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen uber ternare chalkogenide. I. Uber die kristallstruktur einiger ternaerer sulfide, die sich vom In2S3 ableiten,
    Zeitschrift fur Anorganische und Allgemeine Chemie 263, 177 (1950)

Band structure with spin-orbit coupling