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Rb2Pb(SeO3)2

Alexandria ALEX

Alex-ID: agm004570529 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Pb(SeO3)2
Alex-ID
agm004570529
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.84
ų
Cell a
6.2626
Å
Cell b
5.9349
Å
Cell c
7.8228
Å
α angle
110.59
°
β angle
90.00
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pb(SeO3)2
Rb
2.00 · 18.2%
Pb
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.6151
eV/atom
Corrected total energy
-60.1403
eV
Raw total energy
-55.9266
eV

Electronic Structure

Indirect band gap
2.8250
eV
Direct band gap
2.8941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

PbSeO3 Rb2SeO3

Computed at

2022-06-24 20:11:20.767234

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: agm004570529).

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 agm004570529
data_agm004570529
_cell_length_a     6.26263
_cell_length_b     5.93488
_cell_length_c     7.82284
_cell_angle_alpha  110.58601
_cell_angle_beta   90.00000
_cell_angle_gamma  121.84427
_cell_volume       224.84429
_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 0.70328 0.40657 0.16347 1.00000
  Rb2 Rb 0.29672 0.59343 0.83653 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.92254 0.84508 0.76645 1.00000
  Se2 Se 0.07746 0.15492 0.23355 1.00000
  O1 O 0.77262 0.54523 0.55680 1.00000
  O2 O 0.19476 0.94818 0.24003 1.00000
  O3 O 0.24658 0.05182 0.75997 1.00000
  O4 O 0.80524 0.05182 0.75997 1.00000
  O5 O 0.75342 0.94818 0.24003 1.00000
  O6 O 0.22738 0.45477 0.44320 1.00000
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