• Formula : Zr3O
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.56295
    b = 5.56295
    c = 31.185
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.299
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23402

Band structure with spin-orbit coupling

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