• Formula : Na3MoCl6
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.8712
    b = 6.8712
    c = 12.2531
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 166
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.214
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of Na3MoCl6,
    Crystals 1, 99 (2012)

Band structure with spin-orbit coupling