• Formula : Cs2PdI6
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.987
    b = 8.987
    c = 9.24
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 78
  • Band gap = 0.5279 eV
    Direct Gap = 0.834 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structures and Pressure-Induced Redox Reaction of Cs2PdI4.I2 to Cs2PdI6,
    Inorganic Chemistry 39, 732 (2000)

Band structure with spin-orbit coupling