• Formula : NaC2N3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.5015
    b = 14.951
    c = 3.605
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 4.1109 eV
    Direct Gap = 4.141 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Trimerization of NaC2N3 to Na3C6N9 in the Solid: Ab Initio Crystal Structure Determination of Two Polymorphs of NaC2N3 and of Na3C6N9 from X-ray Powder Diffractometry,
    Inorganic Chemistry 39, 665 (2000)

Band structure with spin-orbit coupling