• Formula : CaN6
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.954
    b = 11.036
    c = 11.331
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 3.4748 eV
    Direct Gap = 3.475 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 412259

Band structure with spin-orbit coupling