• Formula : SrCN2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.9732
    b = 3.9732
    c = 15.028
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 24
  • Band gap = 3.2298 eV
    Direct Gap = 4.229 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \b-Strontium carbodiimide,
    Acta Crystallographica Section E 60, i124 (2004)

Band structure with spin-orbit coupling