• Formula : Rb2S
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.30756
    b = 5.30756
    c = 6.80615
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 2.7069 eV
    Direct Gap = 2.707 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