• Formula : NaLi5N2
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.965
    b = 3.965
    c = 5.504
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 34
  • Band gap = 1.4815 eV
    Direct Gap = 1.482 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigation of the possible ternary nitrides in the system (Li3 N)/(Na3 N),
    Solid State Sciences 2, 449 (2000)

Band structure with spin-orbit coupling