• Formula : NaLiCO3
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.22
    b = 8.22
    c = 3.27
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.657
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber einige Doppelcarbonate der Alkalien und Erdalkalien,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 183, 263 (1929)

Band structure with spin-orbit coupling