• Formula : Bi2Se3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.143
    b = 4.143
    c = 28.636
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 48
  • Band gap = 0.2711 eV
    Direct Gap = 0.347 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 Bi2Te3-xSex Locality: synthetic,
    Journal of Physics and Chemistry of Solids 24, 479 (1963)

Band structure with spin-orbit coupling