• Formula : Li2CO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.39
    b = 5.0
    c = 6.21
    α = 90.0
    β = 114.5
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 56
  • Band gap = 5.282 eV
    Direct Gap = 5.417 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Li2 C O3,
    Acta Crystallographica (1,1948-23,1967) 10, 664 (1957)

Band structure with spin-orbit coupling