• Formula : H5CNO2
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.814
    b = 4.679
    c = 9.112
    α = 90.0
    β = 91.17
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 52
  • Band gap = 5.1261 eV
    Direct Gap = 5.200 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 151222

Band structure with spin-orbit coupling