CsRe3(O3F5)2
Alexandria ALEXAlex-ID: agm005268960 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D10_6_spg2
CsRe3(O3F5)2
2023-05-03 22:21:46.313330
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268960).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005268960
data_agm005268960
_cell_length_a 7.38944
_cell_length_b 10.15121
_cell_length_c 10.75262
_cell_angle_alpha 114.51512
_cell_angle_beta 90.54336
_cell_angle_gamma 92.36710
_cell_volume 732.92047
_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 0.68986 0.70711 0.12052 1.00000
Cs2 Cs 0.31014 0.29289 0.87948 1.00000
Re1 Re 0.22478 0.62786 0.36488 1.00000
Re2 Re 0.77522 0.37214 0.63512 1.00000
Re3 Re 0.25529 0.01529 0.32261 1.00000
Re4 Re 0.74471 0.98471 0.67739 1.00000
Re5 Re 0.24149 0.77385 0.88694 1.00000
Re6 Re 0.75851 0.22615 0.11306 1.00000
O1 O 0.16350 0.48025 0.39486 1.00000
O2 O 0.83650 0.51975 0.60514 1.00000
O3 O 0.12974 0.76736 0.49751 1.00000
O4 O 0.87026 0.23264 0.50249 1.00000
O5 O 0.25672 0.08498 0.49713 1.00000
O6 O 0.74328 0.91502 0.50287 1.00000
O7 O 0.20330 0.16065 0.29073 1.00000
O8 O 0.79670 0.83935 0.70927 1.00000
O9 O 0.22839 0.66726 0.71566 1.00000
O10 O 0.77161 0.33274 0.28434 1.00000
O11 O 0.19363 0.94182 0.89588 1.00000
O12 O 0.80637 0.05818 0.10412 1.00000
F1 F 0.03436 0.61028 0.23836 1.00000
F2 F 0.96564 0.38972 0.76164 1.00000
F3 F 0.35670 0.53327 0.19601 1.00000
F4 F 0.64330 0.46673 0.80399 1.00000
F5 F 0.45998 0.66384 0.44448 1.00000
F6 F 0.54002 0.33616 0.55552 1.00000
F7 F 0.32195 0.81061 0.31038 1.00000
F8 F 0.67805 0.18939 0.68962 1.00000
F9 F 0.02097 0.92560 0.29075 1.00000
F10 F 0.97903 0.07440 0.70925 1.00000
F11 F 0.50798 0.02732 0.30394 1.00000
F12 F 0.49202 0.97268 0.69606 1.00000
F13 F 0.27073 0.88891 0.11233 1.00000
F14 F 0.72927 0.11109 0.88767 1.00000
F15 F 0.30497 0.62246 0.94639 1.00000
F16 F 0.69503 0.37754 0.05361 1.00000
F17 F 0.00584 0.73154 0.93176 1.00000
F18 F 0.99416 0.26846 0.06824 1.00000
F19 F 0.49520 0.81263 0.90504 1.00000
F20 F 0.50480 0.18737 0.09496 1.00000
