• Formula : As2S3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7577
    b = 8.7169
    c = 10.2682
    α = 78.152
    β = 75.817
    γ = 89.861
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 1.7681 eV
    Direct Gap = 2.000 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Anorpiment, As2S3, the triclinic dimorph of orpiment,
    Mineralogical Magazine 75, 2857 (2011)

Band structure with spin-orbit coupling