• Formula : H5C5N2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.958
    b = 5.9476
    c = 10.107
    α = 102.828
    β = 92.1
    γ = 91.27
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 70
  • Band gap = 2.377 eV
    Direct Gap = 2.436 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    5,5'-Dimethyl-2,2'-bipyrazine,
    Acta Crystallographica Section E 60, o433 (2004)

Band structure with spin-orbit coupling