• Formula : Cs2LiAl3F12
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.106
    b = 7.106
    c = 7.106
    α = 58.8
    β = 58.8
    γ = 58.8
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 114
  • Band gap = 6.8333 eV
    Direct Gap = 6.936 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ordre cationique 0.333 dans les pyrochlores: A(I) (M(I)~0.5~ Al~1.5~) F~6~ (M= Li, Na, K, Rb),
    Materials Research Bulletin 9, 425 (1974)

Band structure with spin-orbit coupling