• Formula : Li4MoO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.119
    b = 7.727
    c = 5.064
    α = 101.7
    β = 101.48
    γ = 108.58
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.282
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 40270

Band structure with spin-orbit coupling