Cs3UO2F5
Alexandria ALEXAlex-ID: agm020015682 · Space group: I4_1/amd (#141)
Basic Information
Formula
Cs3UO2F5
Alex-ID
agm020015682
Elements
4
Sites
44
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
1,013.17
ų
Cell a
12.2028
Å
Cell b
12.2028
Å
Cell c
12.2028
Å
α angle
130.97
°
β angle
130.97
°
γ angle
71.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3UO2F5
Cs
12.00 · 27.3%
U
4.00 · 9.1%
O
8.00 · 18.2%
F
20.00 · 45.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.4193
eV/atom
Corrected total energy
-273.9551
eV
Raw total energy
-268.3368
eV
Electronic Structure
Indirect band gap
2.6437
eV
Direct band gap
2.6437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D5_15_spg88
Decomposition
Cs3UO2F5
Computed at
2024-09-21 08:29:46.265906
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: agm020015682).
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 agm020015682
data_agm020015682
_cell_length_a 12.20284
_cell_length_b 12.20284
_cell_length_c 12.20284
_cell_angle_alpha 130.97443
_cell_angle_beta 130.97443
_cell_angle_gamma 71.85370
_cell_volume 1013.16786
_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
Cs1 Cs 0.65318 0.12500 0.02818 1.00000
Cs2 Cs 0.87500 0.34682 0.97182 1.00000
Cs3 Cs 0.37500 0.90318 0.02818 1.00000
Cs4 Cs 0.09682 0.62500 0.97182 1.00000
Cs5 Cs 0.09682 0.12500 0.47182 1.00000
Cs6 Cs 0.87500 0.90318 0.52818 1.00000
Cs7 Cs 0.37500 0.34682 0.47182 1.00000
Cs8 Cs 0.65318 0.62500 0.52818 1.00000
Cs9 Cs 0.25000 0.75000 0.50000 1.00000
Cs10 Cs 0.50000 0.50000 0.00000 1.00000
Cs11 Cs 0.75000 0.25000 0.50000 1.00000
Cs12 Cs 0.00000 0.00000 0.00000 1.00000
U1 U 0.73422 0.73422 0.00000 1.00000
U2 U 0.48422 0.98422 0.50000 1.00000
U3 U 0.01578 0.51578 0.50000 1.00000
U4 U 0.26578 0.26578 0.00000 1.00000
O1 O 0.48381 0.80043 0.31663 1.00000
O2 O 0.55043 0.73381 0.81663 1.00000
O3 O 0.91718 0.73381 0.18337 1.00000
O4 O 0.48381 0.16718 0.68337 1.00000
O5 O 0.26619 0.44957 0.18337 1.00000
O6 O 0.19957 0.51619 0.68337 1.00000
O7 O 0.83282 0.51619 0.31663 1.00000
O8 O 0.26619 0.08282 0.81663 1.00000
F1 F 0.44512 0.22937 0.21575 1.00000
F2 F 0.97937 0.26361 0.28425 1.00000
F3 F 0.97937 0.69512 0.71575 1.00000
F4 F 0.01361 0.22937 0.78425 1.00000
F5 F 0.30488 0.02063 0.28425 1.00000
F6 F 0.77063 0.98639 0.21575 1.00000
F7 F 0.77063 0.55488 0.78425 1.00000
F8 F 0.73639 0.02063 0.71575 1.00000
F9 F 0.15002 0.15002 0.00000 1.00000
F10 F 0.90002 0.40002 0.50000 1.00000
F11 F 0.59998 0.09998 0.50000 1.00000
F12 F 0.84998 0.84998 0.00000 1.00000
F13 F 0.52334 0.89106 0.63228 1.00000
F14 F 0.64106 0.50877 0.86772 1.00000
F15 F 0.64106 0.77334 0.13228 1.00000
F16 F 0.25877 0.89106 0.36772 1.00000
F17 F 0.22666 0.35894 0.86772 1.00000
F18 F 0.10894 0.74123 0.63228 1.00000
F19 F 0.10894 0.47666 0.36772 1.00000
F20 F 0.49123 0.35894 0.13228 1.00000
