• Formula : Li2MnO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.9166
    b = 8.5065
    c = 5.0117
    α = 90.0
    β = 109.376
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 78
  • Band gap = 0.053 eV
    Direct Gap = 0.078 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling