• Formula : PbO2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.14
    b = 5.14
    c = 5.14
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.084
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The high-pressure phase transformations of PbO2: an in-situ X-ray diffraction study Sample: P = 240 kbar, before laser heat, fluorite structure,
    Physics and Chemistry of Minerals 6, 187 (1980)

Band structure with spin-orbit coupling