• Formula : Rb2S
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.167
    b = 5.101
    c = 9.957
    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 = 2.0772 eV
    Direct Gap = 2.086 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions,
    Acta Crystallographica Section B 67, 109 (2011)

Band structure with spin-orbit coupling