• Formula : CaAlF5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.712
    b = 6.317
    c = 7.349
    α = 90.0
    β = 115.04
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 7.4033 eV
    Direct Gap = 7.403 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the room-temperature structure of $-alpha-CaAlF~5~,
    Acta Crystallographica C (39,1983-) 47, 1302 (1991)

Band structure with spin-orbit coupling