• Formula : PbO2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.947
    b = 5.951
    c = 5.497
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.014
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York Note: known as alpha-PbO2,
    Crystal Structures 1, 239 (1963)

Band structure with spin-orbit coupling