• Formula : CsSbS2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.059
    b = 9.784
    c = 7.715
    α = 90.0
    β = 101.44
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 1.8455 eV
    Direct Gap = 2.003 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Cs Sb S2,
    Doklady Akademii Nauk SSSR 251, 603 (1980)

Band structure with spin-orbit coupling