• Formula : Ta2O5
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.2252
    b = 4.6991
    c = 5.8534
    α = 90.0
    β = 108.2
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 0.4534 eV
    Direct Gap = 1.346 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 280397

Band structure with spin-orbit coupling

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