• Formula : Ta2NiO6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7219
    b = 4.7219
    c = 9.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.556
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstrukturuntersuchungen an Ni Ta2 O6 -Einkristallen. Ein Beitrag zur Systematik geordneter und ungeordneter Oxometallate: A B2 O6 und A B O4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 536, 15 (1986)

Band structure with spin-orbit coupling