• Formula : YTaO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.302
    b = 5.454
    c = 5.115
    α = 90.0
    β = 96.46
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.4657 eV
    Direct Gap = 2.660 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the m' - structure of the 'orthotantalates' of the rare-earth elements,
    Doklady Akademii Nauk SSSR 260, 103 (1981)

Band structure with spin-orbit coupling