• Formula : K2S3
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.309
    b = 9.914
    c = 7.473
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 72
  • Band gap = 1.3067 eV
    Direct Gap = 1.366 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von K2 S3 und K2 Se3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 432, 167 (1977)

Band structure with spin-orbit coupling