• Formula : K2PdCl4
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.05
    b = 7.05
    c = 4.1
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 64
  • Band gap = 1.5312 eV
    Direct Gap = 1.531 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Anordnung der Valenzen im koordinativ 4-wertigen Palladium und Platin,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 234, 161 (1937)

Band structure with spin-orbit coupling