• Formula : H4C3N2Cl
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.5
    b = 10.031
    c = 4.91
    α = 90.0
    β = 97.4
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 66
  • Band gap = 2.2005 eV
    Direct Gap = 2.250 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2,2'-Bi(1<i>H</i>-imidazolium) Dichloride,
    Acta Crystallographica Section C 52, 2588 (1996)

Band structure with spin-orbit coupling