• Formula : RbPO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.123
    b = 4.228
    c = 6.479
    α = 90.0
    β = 96.32
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.46 eV
    Direct Gap = 5.460 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinements of structures containing bonds between Si, P, S or Cl and O or N. VII. (Rb P O3)x,
    Acta Crystallographica (1,1948-23,1967) 17, 681 (1964)

Band structure with spin-orbit coupling