• Formula : Li2CO3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.4568
    b = 4.4568
    c = 5.1254
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 56
  • Band gap = 3.5493 eV
    Direct Gap = 4.009 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure structure of Li2 C O3,
    Journal of Solid State Chemistry 173, 13 (2003)

Band structure with spin-orbit coupling