• Formula : TeO2
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.898
    b = 8.576
    c = 4.351
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 3.0222 eV
    Direct Gap = 3.190 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure, Raman spectrum and lattice dynamics of a new metastable form of tellurium dioxide : gamma-(Te O2),
    Journal of Physics and Chemistry of Solids 61, 1499 (2000)

Band structure with spin-orbit coupling