• Formula : PdS2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.46
    b = 5.541
    c = 7.531
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.960 eV
    Metallicity = 0.076
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Pd Se2 and Pd S2,
    Acta Crystallographica (1,1948-23,1967) 10, 329 (1957)

Band structure with spin-orbit coupling