• Formula : CsICl2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.469
    b = 5.469
    c = 5.469
    α = 70.67
    β = 70.67
    γ = 70.67
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 30
  • Band gap = 2.1106 eV
    Direct Gap = 2.293 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of cesium dichloroiodide,
    Acta Crystallographica B (24,1968-38,1982) 29, 2613 (1973)

Band structure with spin-orbit coupling