• Formula : NaCu3F7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.124
    b = 7.344
    c = 6.924
    α = 90.0
    β = 120.59
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 182
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.650
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Complex Copper(II) Fluorides IX. Weberite-Related Na Cu~3~ F~7~: The First Fluoride with Copper Both in Square Planar and Octahedral Coordination,
    Journal of Solid State Chemistry 73, 603 (1988)

Band structure with spin-orbit coupling