• Formula : LiBO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.838
    b = 4.348
    c = 6.449
    α = 90.0
    β = 115.12
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 72
  • Band gap = 5.6407 eV
    Direct Gap = 5.641 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of lithium metaborate,
    Acta Crystallographica (1,1948-23,1967) 17, 749 (1964)

Band structure with spin-orbit coupling