• Formula : Ta2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.7853
    b = 4.8537
    c = 5.5276
    α = 90.0
    β = 104.264
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 3.6486 eV
    Direct Gap = 3.867 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~,
    Acta Crystallographica Section B 56, 659 (2000)

Band structure with spin-orbit coupling