• Formula : Na5LiN2
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.731
    b = 5.944
    c = 6.383
    α = 90.0
    β = 91.18
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.003
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 92315

Band structure with spin-orbit coupling

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