• Formula : CaCrF5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.005
    b = 6.472
    c = 7.533
    α = 90.0
    β = 115.85
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.567
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of Ca Cr F5,
    Materials Research Bulletin 8, 593 (1973)

Band structure with spin-orbit coupling