• Formula : Li2MnF5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.016
    b = 4.948
    c = 7.408
    α = 90.0
    β = 112.19
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.219
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Interchain exchange energies in 1-dimensional magnetic fluoromanganates(III) as a function of Mn-F-Mn bridge angle and crystal structure of Li2 Mn F5,
    Journal of Solid State Chemistry 71, 87 (1987)

Band structure with spin-orbit coupling