• Formula : BaFeCuF7
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.695
    b = 9.932
    c = 5.654
    α = 90.0
    β = 118.53
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.016
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Complex copper II fluorides. II.- Crystal structure, magnetic properties and Moessbauer study of the partly disordered ferrimagnet BaCuFeF~7~,
    Revue de Chimie Minerale 22, 74 (1985)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes