• Formula : MnAlF5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.5837
    b = 9.854
    c = 9.537
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.396
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new refinement of the crystal structure of MnAlF~5~: new structural correlations with MnCrF~5~ and Cr~2~F~5~ using orthogonal subcell twinning,
    Journal of Solid State Chemistry 102, 9 (1993)

Band structure with spin-orbit coupling