• Formula : Pd(NCl2)2
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.21
    b = 7.21
    c = 4.26
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.522
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates _cod_database_code 1010084,
    Journal of the American Chemical Society 44, 2404 (1922)

Band structure with spin-orbit coupling