• Formula : CsI
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.838
    b = 6.014
    c = 14.364
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 2.5201 eV
    Direct Gap = 2.520 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur der Alkaliperrhenate und -periodate _cod_database_code 1010428,
    Zeitschrift fur Kristallographie 97, 300 (1937)

Band structure with spin-orbit coupling