• Formula : H4C3N4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.225
    b = 6.166
    c = 7.079
    α = 84.03
    β = 76.88
    γ = 77.81
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 72
  • Band gap = 2.1696 eV
    Direct Gap = 2.279 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    3-Amino-1,2,4-triazine,
    Acta Crystallographica Section C 58, o431 (2002)

Band structure with spin-orbit coupling