• Formula : Cs3YF6
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.89
    b = 6.89
    c = 9.78
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 5.4624 eV
    Direct Gap = 5.462 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturen der Hexafluorometallate(III),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 290, 1 (1957)

Band structure with spin-orbit coupling