• Formula : PdF2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.956
    b = 4.956
    c = 3.389
    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 = 0.0 eV
    Direct Gap = 0.058 eV
    Metallicity = 0.500
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of palladium difluoride,
    Acta Crystallographica (1,1948-23,1967) 11, 747 (1958)

Band structure with spin-orbit coupling