• Formula : Te2O3F2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.153
    b = 6.257
    c = 6.888
    α = 98.71
    β = 110.31
    γ = 92.72
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 88
  • Band gap = 3.5099 eV
    Direct Gap = 3.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 82162

Band structure with spin-orbit coupling