• Formula : Zr3O
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.6172
    b = 5.6172
    c = 5.185
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.355
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogenation behaviour, neutron diffraction studies and microstructural characterisation of boron oxide-doped Zr V alloys,
    Journal of Alloys Compd. 293, 93 (1999)

Band structure with spin-orbit coupling

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