• Formula : LiNbO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1378
    b = 5.1378
    c = 13.4987
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 2.6596 eV
    Direct Gap = 2.693 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure optimization and frozen phonons in Li Nb O3,
    Journal of Physics and Chemistry of Solids 61, 295 (2000)

Band structure with spin-orbit coupling