• Formula : NaHCN2
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.531
    b = 10.358
    c = 6.486
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 4.265 eV
    Direct Gap = 4.266 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2495

Band structure with spin-orbit coupling