• Formula : NbBO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.2141
    b = 6.2141
    c = 5.476
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 2.8207 eV
    Direct Gap = 2.846 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Extrem kurze nichtbindende sauerstoff-sauerstoff-abstande: Die kristallstrukturen von NbBO4, NaNb3O8 und NaTa3O8 Locality: synthetic Note: data from ICSD,
    Angewandte Chemie 100, 973 (1988)

Band structure with spin-orbit coupling