• Formula : Bi2Se3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.83
    b = 4.09
    c = 11.62
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 0.5823 eV
    Direct Gap = 0.586 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of a new modification of Bi2Se3-II Locality: Guanajuato, Mexico,
    Kristallografiya 18, 173 (1973)

Band structure with spin-orbit coupling