• Formula : N2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.967
    b = 3.967
    c = 6.496
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 20
  • Band gap = 6.0626 eV
    Direct Gap = 6.531 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of the three modifications of nitrogen 14 and nitrogen 15 at high pressure Locality: synthetic Sample: at T = 46.5 K and P = .1484 GPa Note: beta phase,
    Journal of Chemical Physics 52, 6000 (1970)

Band structure with spin-orbit coupling