• Formula : Li2MoF6
  • Space Group : P4_22_12 (94)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.6863
    b = 4.6863
    c = 9.191
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.142
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Space group of the trirutile type structure of Li~2~MoF~6~,
    Acta Crystallographica Section B 50, 141 (1994)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes