• Formula : HgB4O7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.656
    b = 4.381
    c = 4.1872
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 2.0827 eV
    Direct Gap = 2.216 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-Pressure Synthesis and Crystal Structure of the New Orthorhombic Polymorph beta-Hg B4 O7,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 60, 815 (2005)

Band structure with spin-orbit coupling