• Formula : Li(CO)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.1073
    b = 9.5627
    c = 3.2973
    α = 90.0
    β = 101.11
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 46
  • Band gap = 2.1698 eV
    Direct Gap = 2.525 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 154354

Band structure with spin-orbit coupling