• Formula : H2CN4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.725
    b = 4.773
    c = 4.936
    α = 107.03
    β = 107.23
    γ = 101.57
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 26
  • Band gap = 4.8806 eV
    Direct Gap = 5.045 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \a-1<i>H</i>-1,2,3,4-Tetrazole,
    Acta Crystallographica Section C 53, 590 (1997)

Band structure with spin-orbit coupling