• Formula : TaInO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.830251
    b = 5.775132
    c = 5.15715
    α = 90.0
    β = 91.4251
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 3.8358 eV
    Direct Gap = 3.989 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor InTaO4 and Its Implications for Water Splitting Activity in the Wolframite Structure Type,
    Inorganic Chemistry 51, 6096 (2012)

Band structure with spin-orbit coupling