• Formula : Li8Pb3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.24
    b = 4.757
    c = 11.03
    α = 90.0
    β = 104.417
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.158 eV
    Metallicity = 0.632
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Intermetallic compounds between lithium and lead. II. The crystal structure of Li8 Pb3,
    Journal of Physical Chemistry 60, 1275 (1956)

Band structure with spin-orbit coupling