• Formula : TaAlO4
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.473
    b = 11.308
    c = 4.775
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 3.3363 eV
    Direct Gap = 3.479 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of alumotantite: Its relation to the structures of simpsonite and the (Al,Ga)(Ta,Nb)O4 compounds,
    The Canadian Mineralogist 30, 653 (1992)

Band structure with spin-orbit coupling