• Formula : TiAs2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8697
    b = 7.9239
    c = 9.4369
    α = 90.0
    β = 104.072
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 2.933 eV
    Direct Gap = 3.166 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Two new titanium diarsenates : alpha-TiAs2O7 and beta-TiAs2O7,
    European Journal of Solid State and Inorganic Chemistry 30, 761 (1993)

Band structure with spin-orbit coupling