• Formula : H2CN2
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.586
    b = 12.843
    c = 9.767
    α = 90.0
    β = 133.98
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 64
  • Band gap = 5.2613 eV
    Direct Gap = 5.262 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    5-Methyl-1<i>H</i>-tetrazole,
    Acta Crystallographica Section C 55, 1014 (1999)

Band structure with spin-orbit coupling