• Formula : Nb2O7
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.569
    b = 10.569
    c = 10.569
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.607
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A one-pot method to grow pyrochlore H4Nb2O7-octahedron-based photocatalyst,
    Journal of Materials Chemistry 20, 1942 (2010)

Band structure with spin-orbit coupling