• Formula : CuClF10
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.319
    b = 9.599
    c = 7.208
    α = 90.0
    β = 105.42
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.108
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Detonation synthesis and crystal structure of (Cl F6) (Cu F4),
    Doklady Akademii Nauk SSSR 251, 347 (1980)

Band structure with spin-orbit coupling