• Formula : Li2CN2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.687
    b = 3.687
    c = 8.668
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 20
  • Band gap = 3.7439 eV
    Direct Gap = 3.744 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Solutions of lithium salts in liquid lithium. Preparation and X-Ray crystal structure of the dilithium salt of carbodi-imide(cyanamide),
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1978, 1407 (1978)

Band structure with spin-orbit coupling