• Formula : Ta2FeO6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.749
    b = 4.749
    c = 9.192
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 140
  • Band gap = 0.1708 eV
    Direct Gap = 0.281 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The magnetic properties of FeTa2O6. Magnetic structure and low-dimensional behavior Locality: synthetic,
    Journal of Solid State Chemistry 62, 220 (1986)

Band structure with spin-orbit coupling