• Formula : AsCl3
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.475
    b = 11.331
    c = 4.2964
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.8861 eV
    Direct Gap = 4.275 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    AsCl3: From the Crystalline to the Liquid State. XRD (176 < T(K) < 250) and WAXS (295 K) Studies,
    Inorganic Chemistry 41, 693 (2002)

Band structure with spin-orbit coupling