• Formula : BeF2
  • Space Group : I-43m (217)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.529749
    b = 8.529749
    c = 8.529749
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 108
  • Band gap = 7.945 eV
    Direct Gap = 7.971 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2,
    Journal of the American Chemical Society 130, 11082 (2008)

Band structure with spin-orbit coupling