• Formula : Li4SeO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.7329
    b = 5.7249
    c = 7.8357
    α = 90.0
    β = 98.29
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 96
  • Band gap = 2.9133 eV
    Direct Gap = 3.020 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 410714

Band structure with spin-orbit coupling