• Formula : CuF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.32
    b = 4.54
    c = 4.59
    α = 90.0
    β = 83.33
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.405
    Topological Z2 indices ν = (1;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26576

Band structure with spin-orbit coupling

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