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Rb(PbO2)3

Alexandria ALEX

Alex-ID: agm006005486 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb(PbO2)3
Alex-ID
agm006005486
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
400.45
ų
Cell a
3.4540
Å
Cell b
10.7391
Å
Cell c
11.4778
Å
α angle
109.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PbO2)3
Rb
2.00 · 10.0%
Pb
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.3716
eV/atom
Corrected total energy
-111.1154
eV
Raw total energy
-102.6879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_681_spg11

Decomposition

Rb(PbO2)4 Rb2PbO3 Rb2Pb4O7

Computed at

2023-09-19 17:42:09

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: agm006005486).

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 agm006005486
data_agm006005486
_cell_length_a     3.45396
_cell_length_b     10.73910
_cell_length_c     11.47780
_cell_angle_alpha  109.84810
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.44885
_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 0.75000 0.63905 0.90370 1.00000
  Rb2 Rb 0.25000 0.36095 0.09630 1.00000
  Pb1 Pb 0.75000 0.40671 0.56962 1.00000
  Pb2 Pb 0.25000 0.59329 0.43038 1.00000
  Pb3 Pb 0.75000 0.73144 0.24394 1.00000
  Pb4 Pb 0.25000 0.26856 0.75606 1.00000
  Pb5 Pb 0.75000 0.99271 0.86540 1.00000
  Pb6 Pb 0.25000 0.00729 0.13460 1.00000
  O1 O 0.75000 0.22438 0.61452 1.00000
  O2 O 0.25000 0.77562 0.38548 1.00000
  O3 O 0.75000 0.11567 0.07157 1.00000
  O4 O 0.25000 0.88433 0.92843 1.00000
  O5 O 0.75000 0.61657 0.56227 1.00000
  O6 O 0.25000 0.38343 0.43773 1.00000
  O7 O 0.75000 0.53974 0.29354 1.00000
  O8 O 0.25000 0.46026 0.70646 1.00000
  O9 O 0.75000 0.33836 0.88182 1.00000
  O10 O 0.25000 0.66164 0.11818 1.00000
  O11 O 0.75000 0.92334 0.20826 1.00000
  O12 O 0.25000 0.07666 0.79174 1.00000
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