• Formula : NaCuF3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.391
    b = 5.552
    c = 7.928
    α = 90.66
    β = 92.05
    γ = 86.95
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.583
    Topological Z2 indices ν = (1;101)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 69655

Band structure with spin-orbit coupling