• Formula : LiH2ClO
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.6259
    b = 7.7107
    c = 7.6592
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 72
  • Band gap = 5.5527 eV
    Direct Gap = 5.579 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The orthorhombic modification of lithium chloride monohydrate,
    Acta Crystallographica, Section E 59, i20 (2003)

Band structure with spin-orbit coupling