• Formula : AlSCl3O2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.188
    b = 7.351
    c = 7.816
    α = 94.202
    β = 106.616
    γ = 109.251
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 84
  • Band gap = 4.238 eV
    Direct Gap = 4.294 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Speciation in the AlCl3/SO2Cl2 Catholyte System,
    Inorganic Chemistry 44, 5934 (2005)

Band structure with spin-orbit coupling