• Formula : TeO2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 12.035
    b = 5.464
    c = 5.607
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 2.2733 eV
    Direct Gap = 2.346 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Verfeinerung der kristallstruktur von tellurit, dem rhomischen TeO2 Locality: Moctezuma, Mexico,
    Zeitschrift fur Kristallographie 124, 228 (1967)

Band structure with spin-orbit coupling