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Rb(Pb2O3)2

Alexandria ALEX

Alex-ID: agm003661358 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Pb2O3)2
Alex-ID
agm003661358
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
214.53
ų
Cell a
6.9218
Å
Cell b
6.9218
Å
Cell c
6.9218
Å
α angle
81.66
°
β angle
124.93
°
γ angle
124.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Pb2O3)2
Rb
1.00 · 9.1%
Pb
4.00 · 36.4%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3792
eV/atom
Formation energy
-1.1119
eV/atom
Corrected total energy
-57.7806
eV
Raw total energy
-53.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Pb3O4 Rb2Pb4O7 PbO

Computed at

2022-04-08 12:27:35.672102

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661358).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003661358
data_agm003661358
_cell_length_a     6.92185
_cell_length_b     6.92185
_cell_length_c     6.92185
_cell_angle_alpha  81.65766
_cell_angle_beta   124.92780
_cell_angle_gamma  124.92780
_cell_volume       214.53222
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.18921 0.54308 1.00000
  Pb2 Pb 0.64613 0.45692 0.45692 1.00000
  Pb3 Pb 0.00000 0.54308 0.18921 1.00000
  Pb4 Pb 0.35387 0.81079 0.81079 1.00000
  O1 O 1.00000 0.87596 0.57387 1.00000
  O2 O 1.00000 0.57387 0.87596 1.00000
  O3 O 0.69791 0.12404 0.12404 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.30209 0.42613 0.42613 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
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