• Formula : MnF2
  • Space Group : P-42m (111)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.122
    b = 5.122
    c = 5.256
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.621
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polymorphism in Mn F2 (Rutil Type) at high pressures,
    JGR. Journal of Geophysical Research 84, 1113 (1979)

Band structure with spin-orbit coupling