• Formula : H5C2N2Cl
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.028
    b = 9.68
    c = 5.246
    α = 90.0
    β = 118.522
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 60
  • Band gap = 4.3968 eV
    Direct Gap = 4.400 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Characterization of the polymorphs of aminoacetonitrile hydrochloride and crystal structure of the stable polymorph,
    CrystEngComm 8, 245 (2006)

Band structure with spin-orbit coupling