• Formula : Te2SO7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.8798
    b = 6.937
    c = 4.6535
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 3.4249 eV
    Direct Gap = 3.454 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure and thermal stability of tellurium oxides and oxide sulfate formed from reactions in refluxing sulfuric acid,
    Journal of the Chemical Society. Dalton Transactions (2000- ) 2000, 4542 (2000)

Band structure with spin-orbit coupling