• Formula : Li7SbO6
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.393
    b = 5.393
    c = 15.084
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 62
  • Band gap = 3.0683 eV
    Direct Gap = 3.108 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur des Li7 Sb O6,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 24, 252 (1969)

Band structure with spin-orbit coupling