• Formula : NaLi5N2
  • Space Group : Pm (6)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.28
    b = 3.86
    c = 7.827
    α = 90.0
    β = 121.71
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.133 eV
    Metallicity = 0.003
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 92314

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes