• Formula : Ta2O7
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.58
    b = 10.58
    c = 10.58
    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 = 0.488
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Proprietes d'echanges d'ions de quelques oxydes ternaires de type pyrochlore: les pyrochlores H1+x(H2O)Ta1+xW1-xO6 et NH4TaWO6 _cod_database_code 1001166,
    Bulletin de la Societe Chimique de France 1971, 3939 (1971)

Band structure with spin-orbit coupling