• Formula : CaCN2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.11
    b = 5.11
    c = 5.11
    α = 43.83
    β = 43.83
    γ = 43.83
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.474 eV
    Metallicity = 0.106
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Rumgruppe von (C N~2~ H~2~)~2~ und die Kristallstruktur von Ca C N~2~.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 65, 286 (1927)

Band structure with spin-orbit coupling