• Formula : Cs2S
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.571
    b = 5.383
    c = 10.385
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.4068 eV
    Direct Gap = 2.446 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Cs2 S mit einer Bemerkung ueber Cs2 Se, Cs2 Te, Rb2 Se und Rb2 Te,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 429, 118 (1977)

Band structure with spin-orbit coupling