• Formula : CaB4O7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.584
    b = 4.3694
    c = 4.1935
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 6.4573 eV
    Direct Gap = 6.760 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    beta-(Ca B4 O7): a new polymorph synthesized under high-pressure/high-temperature conditions,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 58, 257 (2003)

Band structure with spin-orbit coupling