• Formula : P2Pd3S8
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.836
    b = 6.836
    c = 7.239
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 112
  • Band gap = 1.0522 eV
    Direct Gap = 1.053 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Palladium and Platinum Phosphochalcogenides - Synthesis and Properties,
    Journal of Solid State Chemistry 3, 300 (1971)

Band structure with spin-orbit coupling