• Formula : MoF3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.666
    b = 5.666
    c = 5.666
    α = 54.72
    β = 54.72
    γ = 54.72
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.311
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26629

Band structure with spin-orbit coupling