• Formula : LiFeMoClO4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9944
    b = 6.8712
    c = 5.0146
    α = 90.0
    β = 92.27
    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 = 0.033 eV
    Metallicity = 0.657
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 65346

Band structure with spin-orbit coupling