• Formula : P2Pb3O8
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.3925
    b = 5.39246
    c = 19.908
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 100
  • Band gap = 3.1324 eV
    Direct Gap = 3.247 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Local and long-range order in ferroelastic lead phosphate at high pressure,
    Acta Crystallographica Section B 60, 1 (2004)

Band structure with spin-orbit coupling