• Formula : TeOF2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.513
    b = 8.289
    c = 5.307
    α = 90.0
    β = 96.22
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.8393 eV
    Direct Gap = 3.841 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Te O F2,
    Journal of Fluorine Chemistry 93, 33 (1999)

Band structure with spin-orbit coupling