• Formula : Ta2CrO6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.745
    b = 4.745
    c = 9.305
    α = 90.0
    β = 90.0
    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 = 0.003 eV
    Metallicity = 0.221
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline et proprietes de l'oxyde Ta~2~ Cr O~6~,
    Annales de Chimie (Paris) (Vol=Year) 1971, 41 (1971)

Band structure with spin-orbit coupling