• Formula : Cs2HfI6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.609
    b = 11.609
    c = 11.609
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 1.9255 eV
    Direct Gap = 1.926 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hexa-iodoanions of Titanium, Zirconium, Hafnium, Palladium and Platinum. Preparation, properties and crystal structures of the cesium salts,
    Inorganica Chimica Acta 64, 131 (1982)

Band structure with spin-orbit coupling