• Formula : Li(C3N2)2
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.42943
    b = 5.41232
    c = 11.9671
    α = 90.0
    β = 106.6921
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.530
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure,
    Journal of the American Chemical Society 135, 18060 (2013)

Band structure with spin-orbit coupling