• Formula : Na3Li3N2
  • Space Group : P-4m2 (115)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.652
    b = 3.652
    c = 5.436
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 46
  • Band gap = 2.7879 eV
    Direct Gap = 2.788 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 92311

Band structure with spin-orbit coupling