• Formula : TlBiS2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.1041
    b = 4.1041
    c = 21.872
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0991 eV
    Direct Gap = 0.099 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    TlBiS~2~,
    Acta Crystallographica Section E 62, i163 (2006)

Band structure with spin-orbit coupling