• Formula : PdCl2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.81
    b = 3.34
    c = 11.0
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 64
  • Band gap = 0.7905 eV
    Direct Gap = 1.217 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Palladous Chloride Pd Cl~2~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 100, 189 (1938)

Band structure with spin-orbit coupling