• Formula : Zr3N4
  • Space Group : I-43d (220)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.66
    b = 6.66
    c = 6.66
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 0.3285 eV
    Direct Gap = 0.329 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 191584

Band structure with spin-orbit coupling

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