• Formula : NaMgF3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.7164
    b = 8.381
    c = 6.8487
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 9.6622 eV
    Direct Gap = 9.662 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld structure refinement of perovskite and post-perovskite phases of NaMgF3 (neighborite) at high pressures Locality: synthetic Sample: (c), P = 54 GPa,
    American Mineralogist 91, 1703 (2006)

Band structure with spin-orbit coupling