• Formula : Ta2CrO6
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.74
    b = 4.75
    c = 9.305
    α = 90.0
    β = 90.95
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 152
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.756
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Effet Jahn-Teller dans le Systeme Ta~2~ Cr O~6~ - Ta Cr O~4~,
    Journal of Solid State Chemistry 4, 269 (1972)

Band structure with spin-orbit coupling