• Formula : Sb2S3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.959
    b = 3.806
    c = 10.983
    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 = 1.0863 eV
    Direct Gap = 1.086 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa Sample: Romania, P = 2.118 GPa,
    Physics and Chemistry of Minerals 30, 463 (2003)

Band structure with spin-orbit coupling