• Formula : HCN
  • Space Group : I4mm (107)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.63
    b = 4.63
    c = 4.34
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 10
  • Band gap = 6.3817 eV
    Direct Gap = 6.740 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 76418

Band structure with spin-orbit coupling