• Formula : Li8PbO6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.543
    b = 5.543
    c = 15.63
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 74
  • Band gap = 2.5919 eV
    Direct Gap = 2.632 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Li8 Pb O6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 449, 102 (1979)

Band structure with spin-orbit coupling