• Formula : H3C4N3
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.723
    b = 3.6965
    c = 10.244
    α = 90.0
    β = 97.689
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 68
  • Band gap = 4.3703 eV
    Direct Gap = 4.482 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    1<i>H</i>-Imidazole-4-carbonitrile,
    Acta Crystallographica Section E 61, o1704 (2005)

Band structure with spin-orbit coupling