• Formula : PdS
  • Space Group : P4_2/m (84)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.429
    b = 6.429
    c = 6.611
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0424 eV
    Direct Gap = 0.099 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of the structure of PdS Locality: synthetic,
    Acta Crystallographica, Section C 41, 1829 (1985)

Band structure with spin-orbit coupling