• Formula : Na3AlF6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.5443
    b = 5.6391
    c = 7.9127
    α = 90.0
    β = 90.098
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 6.5845 eV
    Direct Gap = 6.614 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ferroelastic phase transition in cryolite, Na3AlF6, a mixed fluoride perovskite: high temperature single crystal X-ray diffraction study and symmetry analysis of the transition mechanism Sample: T = 820 K Note: beta angle has been altered in order to reproduce bond lengths,
    Physics and Chemistry of Minerals 19, 528 (1993)

Band structure with spin-orbit coupling