• Formula : Bi4Se3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.27
    b = 4.27
    c = 40.0
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.084 eV
    Metallicity = 0.168
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of bismuthum selenide Bi4Se3,
    Izvestiya Akademii Nauk SSSR 4, 28 (1968)

Band structure with spin-orbit coupling