• Formula : KAlCl4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 10.481
    b = 7.183
    c = 9.273
    α = 93.1
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 5.4874 eV
    Direct Gap = 5.504 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Potassium tetrachloroaluminate,
    Acta Crystallographica B (24,1968-38,1982) 34, 1328 (1978)

Band structure with spin-orbit coupling