• Formula : KICl4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.09
    b = 14.18
    c = 4.2
    α = 90.0
    β = 95.116
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 1.8961 eV
    Direct Gap = 1.910 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Configuration of the Pentahalogen Anion Group from the X-ray Structure Determination of Potassium Tetra-Chloroiodide Crystals,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 98, 377 (1938)

Band structure with spin-orbit coupling