• Formula : TaAlO4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.135
    b = 3.776
    c = 6.449
    α = 90.0
    β = 107.74
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 4.1642 eV
    Direct Gap = 4.519 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Al Ta O4 mit Al Nb O4-Struktur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 596, 107 (1991)

Band structure with spin-orbit coupling