• Formula : LiCO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.4
    b = 5.156
    c = 9.055
    α = 90.0
    β = 95.36
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 76
  • Band gap = 3.6516 eV
    Direct Gap = 3.677 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 173993

Band structure with spin-orbit coupling