• Formula : Rb3NaBe2F8
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.805
    b = 5.805
    c = 7.556
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 6.6979 eV
    Direct Gap = 6.755 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude des systemes Me(I)~2~ Be F~4~ - Na~2~ Be F~4~,
    Materials Research Bulletin 7, 799 (1972)

Band structure with spin-orbit coupling