• Formula : Li2S
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.7353
    b = 3.5448
    c = 6.6861
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 48
  • Band gap = 3.8559 eV
    Direct Gap = 4.113 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reversible antifluorite to anticotunnite phase transition in Li2 S at high pressures,
    Journal of Solid State Chemistry 154, 603 (2000)

Band structure with spin-orbit coupling