• Formula : Na3Mo(OF)3
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.8378
    b = 5.8378
    c = 5.8378
    α = 57.668
    β = 57.668
    γ = 57.668
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 3.9124 eV
    Direct Gap = 4.098 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 97452

Band structure with spin-orbit coupling