• Formula : K2PdCl6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.1419
    b = 8.1419
    c = 8.1419
    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 = 1.8218 eV
    Direct Gap = 1.946 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6,
    Acta Crystallographica, Section B 49, 967 (1993)

Band structure with spin-orbit coupling