• Formula : CrF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.732
    b = 4.718
    c = 3.505
    α = 90.0
    β = 96.52
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.421
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 31827

Band structure with spin-orbit coupling

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