• Formula : Na3MnF6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.431
    b = 5.669
    c = 7.992
    α = 90.0
    β = 89.25
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0114 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A Reversible, Isosymmetric, High-Pressure Phase Transition in Na3MnF6,
    Inorganic Chemistry 37, 1486 (1998)

Band structure with spin-orbit coupling