• Formula : CsGaS2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.428
    b = 12.217
    c = 5.905
    α = 90.0
    β = 113.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 3.367 eV
    Direct Gap = 3.379 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Low-spin-Anordnungen in Tetraederstrukturen von Eisensulfiden: Untersuchungen zum System Cs Ga1-x Fex S2,
    Journal of the Less-Common Metals 70, 253 (1980)

Band structure with spin-orbit coupling