RbNaCe5F22
Alexandria ALEXAlex-ID: agm009040697 · Space group: P4/nbm (#125)
Basic Information
Formula
RbNaCe5F22
Alex-ID
agm009040697
Elements
4
Sites
58
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
953.06
ų
Cell a
8.7120
Å
Cell b
8.7120
Å
Cell c
12.5571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNaCe5F22
Rb
2.00 · 3.4%
Na
2.00 · 3.4%
Ce
10.00 · 17.2%
F
44.00 · 75.9%
Energy & Stability
Energy above hull
0.0012
eV/atom
Formation energy
-3.9639
eV/atom
Corrected total energy
-356.3222
eV
Raw total energy
-356.3222
eV
Electronic Structure
Indirect band gap
2.1917
eV
Direct band gap
2.1980
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5184
μB
Additional Information
Prototype ID
ABC5D22_0_spg30
Decomposition
Na3Ce4F19 RbCeF5 CeF4
Computed at
2024-09-26 06:41:06.007829
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: agm009040697).
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 agm009040697
data_agm009040697
_cell_length_a 8.71197
_cell_length_b 8.71197
_cell_length_c 12.55706
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 953.06011
_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 0.50000 0.50000 0.00000 1.00000
Rb2 Rb 0.00000 0.00000 0.00000 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.00000 1.00000
Ce1 Ce 0.18335 0.31665 0.25236 1.00000
Ce2 Ce 0.68335 0.18335 0.25236 1.00000
Ce3 Ce 0.31665 0.81665 0.25236 1.00000
Ce4 Ce 0.81665 0.68335 0.25236 1.00000
Ce5 Ce 0.31665 0.18335 0.74764 1.00000
Ce6 Ce 0.81665 0.31665 0.74764 1.00000
Ce7 Ce 0.18335 0.68335 0.74764 1.00000
Ce8 Ce 0.68335 0.81665 0.74764 1.00000
Ce9 Ce 0.50000 0.50000 0.50000 1.00000
Ce10 Ce 0.00000 0.00000 0.50000 1.00000
F1 F 0.15626 0.34374 0.08361 1.00000
F2 F 0.65626 0.15626 0.08361 1.00000
F3 F 0.34374 0.84374 0.08361 1.00000
F4 F 0.84374 0.65626 0.08361 1.00000
F5 F 0.34374 0.15626 0.91639 1.00000
F6 F 0.84374 0.34374 0.91639 1.00000
F7 F 0.15626 0.65626 0.91639 1.00000
F8 F 0.65626 0.84374 0.91639 1.00000
F9 F 0.30266 0.41094 0.39894 1.00000
F10 F 0.80266 0.08906 0.39894 1.00000
F11 F 0.19734 0.91094 0.39894 1.00000
F12 F 0.69734 0.58906 0.39894 1.00000
F13 F 0.19734 0.08906 0.60106 1.00000
F14 F 0.69734 0.41094 0.60106 1.00000
F15 F 0.30266 0.58906 0.60106 1.00000
F16 F 0.80266 0.91094 0.60106 1.00000
F17 F 0.41094 0.30266 0.60106 1.00000
F18 F 0.08906 0.80266 0.60106 1.00000
F19 F 0.91094 0.19734 0.60106 1.00000
F20 F 0.58906 0.69734 0.60106 1.00000
F21 F 0.08906 0.19734 0.39894 1.00000
F22 F 0.41094 0.69734 0.39894 1.00000
F23 F 0.58906 0.30266 0.39894 1.00000
F24 F 0.91094 0.80266 0.39894 1.00000
F25 F 0.28540 0.56745 0.20895 1.00000
F26 F 0.78540 0.93255 0.20895 1.00000
F27 F 0.21460 0.06745 0.20895 1.00000
F28 F 0.71460 0.43255 0.20895 1.00000
F29 F 0.21460 0.93255 0.79105 1.00000
F30 F 0.71460 0.56745 0.79105 1.00000
F31 F 0.28540 0.43255 0.79105 1.00000
F32 F 0.78540 0.06745 0.79105 1.00000
F33 F 0.56745 0.28540 0.79105 1.00000
F34 F 0.93255 0.78540 0.79105 1.00000
F35 F 0.06745 0.21460 0.79105 1.00000
F36 F 0.43255 0.71460 0.79105 1.00000
F37 F 0.93255 0.21460 0.20895 1.00000
F38 F 0.56745 0.71460 0.20895 1.00000
F39 F 0.43255 0.28540 0.20895 1.00000
F40 F 0.06745 0.78540 0.20895 1.00000
F41 F 0.50000 0.00000 0.28504 1.00000
F42 F 0.00000 0.50000 0.28504 1.00000
F43 F 0.00000 0.50000 0.71496 1.00000
F44 F 0.50000 0.00000 0.71496 1.00000
