• Formula : CsICl2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.06
    b = 4.06
    c = 4.06
    α = 98.37
    β = 98.37
    γ = 98.37
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.740
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Cesium Dichloro-Iodide,
    Journal of the American Chemical Society 42, 1100 (1920)

Band structure with spin-orbit coupling