• Formula : MgF2
  • Space Group : Pmnn (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.2247
    b = 4.4874
    c = 2.9533
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 7.9375 eV
    Direct Gap = 7.938 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 191439

Band structure with spin-orbit coupling