• Formula : SeOF2
  • Space Group : Pca2_1 (29)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.65
    b = 7.46
    c = 6.24
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 4.1822 eV
    Direct Gap = 4.182 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluoride crystal structures. Part 27. Seleninyl difluoride at -35 C,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1976, 2433 (1976)

Band structure with spin-orbit coupling