• Formula : As4S5
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.98
    b = 8.1
    c = 7.14
    α = 90.0
    β = 101.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 1.7978 eV
    Direct Gap = 2.005 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and molecular structure of tetraarsenic pentasulphide Locality: synthetic,
    Dalton Transactions 1973, 1740 (1973)

Band structure with spin-orbit coupling