• Formula : LiCoO2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 2.815
    b = 2.815
    c = 14.0516
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 1.0657 eV
    Direct Gap = 1.109 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Vapor Growth and Chemical Delithiation of Stoichiometric LiCoO2Crystals,
    Crystal Growth & Design 12, 1232 (2012)

Band structure with spin-orbit coupling