• Formula : Bi2Te2S
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.33
    b = 10.33
    c = 10.33
    α = 24.17
    β = 24.17
    γ = 24.17
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 48
  • Band gap = 0.2724 eV
    Direct Gap = 0.346 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the mineral tetradymite, Bi2Te2S Locality: Hungary,
    Zeitschrift fur Kristallographie 89, 175 (1934)

Band structure with spin-orbit coupling