• Formula : MgF2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7615
    b = 4.7615
    c = 4.7615
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 7.909 eV
    Direct Gap = 7.909 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray diffraction and theoretical studies of the high-pressure structures and phase transitions in magnesium fluoride,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 64, 1341101 (2001)

Band structure with spin-orbit coupling