• Formula : As2S3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.46
    b = 9.57
    c = 4.22
    α = 90.0
    β = 90.5
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 1.5014 eV
    Direct Gap = 1.906 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 orpiment (As2S3) refined Locality: Saimoku, Japan,
    Mineralogical Journal 1, 160 (1954)

Band structure with spin-orbit coupling