• Formula : Pt2PbO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1161
    b = 6.6504
    c = 5.5502
    α = 97.178
    β = 108.803
    γ = 115.241
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 2.687 eV
    Direct Gap = 0.084 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and ab initio structure determination from powder X-ray diffraction data of a new metallic mixed-valence platinum-lead oxide Pb Pt2 O4,
    Journal of Solid State Chemistry 124, 309 (1996)

Band structure with spin-orbit coupling