• Formula : H4CN
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.07
    b = 7.185
    c = 5.501
    α = 90.0
    β = 115.11
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 52
  • Band gap = 4.7319 eV
    Direct Gap = 4.878 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure,
    Acta Crystallographica Section B 62, 1078 (2006)

Band structure with spin-orbit coupling