• Formula : LiN3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.627
    b = 3.319
    c = 4.979
    α = 90.0
    β = 107.4
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 18
  • Band gap = 3.7952 eV
    Direct Gap = 4.288 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 34675

Band structure with spin-orbit coupling