• Formula : Ta2VO6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.667
    b = 4.667
    c = 9.129
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.871
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Evolution de l'ordre cristallographique dans les systemes Ta~2~ V O~6~ - V O~2~ et W V~2~ O~6~ - V O~2~,
    Revue Internationale des Hautes Temperatures et des Refractaires 8, 261 (1971)

Band structure with spin-orbit coupling