Rb2CePWO8
Alexandria ALEXAlex-ID: agm010929908 · Space group: Ibca (#73)
Basic Information
Formula
Rb2CePWO8
Alex-ID
agm010929908
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
961.24
ų
Cell a
12.7470
Å
Cell b
12.7470
Å
Cell c
12.7470
Å
α angle
147.01
°
β angle
120.11
°
γ angle
70.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2CePWO8
Rb
8.00 · 15.4%
Ce
4.00 · 7.7%
P
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0181
eV/atom
Formation energy
-2.7977
eV/atom
Corrected total energy
-409.0713
eV
Raw total energy
-369.1940
eV
Electronic Structure
Indirect band gap
0.0407
eV
Direct band gap
0.0407
eV
DOS at Fermi level
25.0825
Total magnetisation
4.0006
μB
Additional Information
Prototype ID
ABCD2E8_19_spg73
Decomposition
Rb2Ce2(PO4)3 CeO2 Rb2WO4 WO2
Computed at
2024-11-05 13:35:44.069786
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: agm010929908).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010929908
data_agm010929908
_cell_length_a 12.74702
_cell_length_b 12.74702
_cell_length_c 12.74702
_cell_angle_alpha 147.01158
_cell_angle_beta 120.11046
_cell_angle_gamma 70.09576
_cell_volume 961.24404
_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 0.92111 0.87583 0.11160 1.00000
Rb2 Rb 0.26423 0.80950 0.38840 1.00000
Rb3 Rb 0.57889 0.69050 0.95472 1.00000
Rb4 Rb 0.42111 0.30950 0.04528 1.00000
Rb5 Rb 0.07889 0.12417 0.88840 1.00000
Rb6 Rb 0.76423 0.37583 0.45472 1.00000
Rb7 Rb 0.23577 0.62417 0.54528 1.00000
Rb8 Rb 0.73577 0.19050 0.61160 1.00000
Ce1 Ce 0.32917 0.25000 0.57917 1.00000
Ce2 Ce 0.67083 0.75000 0.42083 1.00000
Ce3 Ce 0.17083 0.75000 0.92083 1.00000
Ce4 Ce 0.82917 0.25000 0.07917 1.00000
P1 P 0.07395 0.25000 0.32395 1.00000
P2 P 0.42605 0.75000 0.17605 1.00000
P3 P 0.92605 0.75000 0.67605 1.00000
P4 P 0.57395 0.25000 0.82395 1.00000
W1 W 0.58614 0.83614 0.75000 1.00000
W2 W 0.41386 0.16386 0.25000 1.00000
W3 W 0.08614 0.33614 0.75000 1.00000
W4 W 0.91386 0.66386 0.25000 1.00000
O1 O 0.06034 0.28381 0.22649 1.00000
O2 O 0.93966 0.71619 0.77351 1.00000
O3 O 0.14115 0.07322 0.23360 1.00000
O4 O 0.35191 0.27733 0.20325 1.00000
O5 O 0.32860 0.91426 0.01385 1.00000
O6 O 0.33962 0.90755 0.26640 1.00000
O7 O 0.85191 0.64866 0.07458 1.00000
O8 O 0.43966 0.66615 0.22346 1.00000
O9 O 0.44269 0.16615 0.72649 1.00000
O10 O 0.83962 0.57322 0.43207 1.00000
O11 O 0.07408 0.77733 0.42542 1.00000
O12 O 0.64809 0.72267 0.79675 1.00000
O13 O 0.16038 0.42678 0.56793 1.00000
O14 O 0.14809 0.35134 0.92542 1.00000
O15 O 0.55731 0.83385 0.27351 1.00000
O16 O 0.94269 0.21619 0.27654 1.00000
O17 O 0.67140 0.08574 0.98615 1.00000
O18 O 0.66038 0.09245 0.73360 1.00000
O19 O 0.85885 0.92678 0.76640 1.00000
O20 O 0.59959 0.68525 0.51385 1.00000
O21 O 0.09959 0.58574 0.91434 1.00000
O22 O 0.17140 0.18525 0.58566 1.00000
O23 O 0.82860 0.81475 0.41434 1.00000
O24 O 0.40041 0.31475 0.48615 1.00000
O25 O 0.90041 0.41426 0.08566 1.00000
O26 O 0.56034 0.33385 0.77654 1.00000
O27 O 0.92592 0.22267 0.57458 1.00000
O28 O 0.57408 0.14866 0.29675 1.00000
O29 O 0.35885 0.59245 0.93207 1.00000
O30 O 0.64115 0.40755 0.06793 1.00000
O31 O 0.05731 0.78381 0.72346 1.00000
O32 O 0.42592 0.85134 0.70325 1.00000
