• Formula : CsI
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.88
    b = 3.88
    c = 4.12
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.705
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase transformation of thin cesium iodide layers at low temperatures,
    Acta Crystallographica B (24,1968-38,1982) 27, 2493 (1971)

Band structure with spin-orbit coupling