• Formula : H4C2NO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.24
    b = 10.538
    c = 4.182
    α = 90.0
    β = 109.04
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 58
  • Band gap = 2.951 eV
    Direct Gap = 2.996 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 172054

Band structure with spin-orbit coupling