• Formula : Na5LiN2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.57
    b = 4.056
    c = 3.7288
    α = 89.48
    β = 90.53
    γ = 88.84
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.039 eV
    Metallicity = 0.116
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 92316

Band structure with spin-orbit coupling

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