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Rb2Ce(SeO3)2

Alexandria ALEX

Alex-ID: agm004570544 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ce(SeO3)2
Alex-ID
agm004570544
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.12
ų
Cell a
6.4204
Å
Cell b
6.4204
Å
Cell c
6.8848
Å
α angle
62.21
°
β angle
62.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(SeO3)2
Rb
2.00 · 18.2%
Ce
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3093
eV/atom
Formation energy
-1.9355
eV/atom
Corrected total energy
-65.8899
eV
Raw total energy
-61.6761
eV

Electronic Structure

Indirect band gap
0.5455
eV
Direct band gap
0.8214
eV
DOS at Fermi level
-0.1097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2Se2O5 CeO2 Rb2SeO3 Se

Computed at

2022-06-24 19:42:54.646732

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: agm004570544).

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 agm004570544
data_agm004570544
_cell_length_a     6.42044
_cell_length_b     6.42044
_cell_length_c     6.88482
_cell_angle_alpha  62.20719
_cell_angle_beta   62.20719
_cell_angle_gamma  60.00000
_cell_volume       207.11803
_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 0.78285 0.78285 0.65146 1.00000
  Rb2 Rb 0.21715 0.21715 0.34854 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41776 0.41776 0.74672 1.00000
  Se2 Se 0.58224 0.58224 0.25328 1.00000
  O1 O 0.75792 0.75792 0.24076 1.00000
  O2 O 0.24339 0.75792 0.24076 1.00000
  O3 O 0.75792 0.24339 0.24076 1.00000
  O4 O 0.24208 0.75661 0.75924 1.00000
  O5 O 0.75661 0.24208 0.75924 1.00000
  O6 O 0.24208 0.24208 0.75924 1.00000
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