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Rb2Pb2O3

Alexandria ALEX

Alex-ID: agm003308201 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2Pb2O3
Alex-ID
agm003308201
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
355.18
ų
Cell a
6.8708
Å
Cell b
8.2895
Å
Cell c
6.3431
Å
α angle
90.00
°
β angle
79.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pb2O3
Rb
4.00 · 28.6%
Pb
4.00 · 28.6%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-1.4878
eV/atom
Corrected total energy
-69.2814
eV
Raw total energy
-65.0676
eV

Electronic Structure

Indirect band gap
1.5255
eV
Direct band gap
1.7866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_295_spg14

Decomposition

Rb2Pb2O3

Computed at

2022-02-03 20:46:04.295835

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: agm003308201).

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 agm003308201
data_agm003308201
_cell_length_a     6.87078
_cell_length_b     8.28954
_cell_length_c     6.34311
_cell_angle_alpha  90.00000
_cell_angle_beta   79.45953
_cell_angle_gamma  90.00000
_cell_volume       355.17924
_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 0.88922 0.63052 0.75662 1.00000
  Rb2 Rb 0.38922 0.86948 0.75662 1.00000
  Rb3 Rb 0.61078 0.13052 0.24338 1.00000
  Rb4 Rb 0.11078 0.36948 0.24338 1.00000
  Pb1 Pb 0.44812 0.37000 0.70877 1.00000
  Pb2 Pb 0.05188 0.87000 0.29123 1.00000
  Pb3 Pb 0.94812 0.13000 0.70877 1.00000
  Pb4 Pb 0.55188 0.63000 0.29123 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.79297 0.94057 0.54926 1.00000
  O4 O 0.70703 0.44057 0.45074 1.00000
  O5 O 0.29297 0.55943 0.54926 1.00000
  O6 O 0.20703 0.05943 0.45074 1.00000
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