• Formula : Si(CN2)2
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1885
    b = 6.1885
    c = 6.1885
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 4.2091 eV
    Direct Gap = 4.209 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The first crystalline solids in the ternary Si - C - N system,
    Angewandte Chemie (Edition international) 36, 603 (1997)

Band structure with spin-orbit coupling