• Formula : P2PdO6
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.233
    b = 4.571
    c = 12.472
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 1.8132 eV
    Direct Gap = 1.857 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and structure of palladium polyphosphate Pd (P O3)2 crystals,
    Doklady Akademii Nauk SSSR 242, 829 (1978)

Band structure with spin-orbit coupling