• Formula : Nb2O5
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.2193
    b = 4.6995
    c = 5.9285
    α = 90.0
    β = 108.559
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.431 eV
    Metallicity = 0.107
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51176

Band structure with spin-orbit coupling

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