• Formula : H5C3NCl
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.285
    b = 5.8053
    c = 8.6259
    α = 71.035
    β = 76.868
    γ = 79.631
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 58
  • Band gap = 3.3502 eV
    Direct Gap = 3.410 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling