• Formula : Sb2Se3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.62
    b = 11.77
    c = 3.962
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 0.8595 eV
    Direct Gap = 0.866 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 antimony selenide, Sb2Se3 Locality: synthetic,
    Acta Crystallographica 10, 99 (1957)

Band structure with spin-orbit coupling