• Formula : AlFeF5
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4289
    b = 6.203
    c = 3.5574
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.098 eV
    Metallicity = 0.084
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    FeAlF~5~: Synthesis and crystal structure,
    Journal of Solid State Chemistry 108, 189 (1994)

Band structure with spin-orbit coupling