• Formula : Li4CO4
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.32623
    b = 4.32623
    c = 4.32623
    α = 84.77741
    β = 84.77741
    γ = 84.77741
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 40
  • Band gap = 1.9001 eV
    Direct Gap = 1.995 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 245389

Band structure with spin-orbit coupling