Br(OF3)2
Alexandria ALEXAlex-ID: agm005771799 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3111_spg15
BrF5 O2F
2023-07-14 12:47:11.003022
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771799).
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 agm005771799
data_agm005771799
_cell_length_a 7.55266
_cell_length_b 7.55266
_cell_length_c 4.84469
_cell_angle_alpha 80.81865
_cell_angle_beta 80.81865
_cell_angle_gamma 83.87221
_cell_volume 268.37961
_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
Br1 Br 0.75156 0.24844 0.25000 1.00000
Br2 Br 0.24844 0.75156 0.75000 1.00000
O1 O 0.75260 0.77384 0.01691 1.00000
O2 O 0.22616 0.24740 0.48309 1.00000
O3 O 0.24740 0.22616 0.98309 1.00000
O4 O 0.77384 0.75260 0.51691 1.00000
F1 F 0.45884 0.70091 0.51445 1.00000
F2 F 0.29909 0.54116 0.98555 1.00000
F3 F 0.54116 0.29909 0.48555 1.00000
F4 F 0.70091 0.45884 0.01445 1.00000
F5 F 0.37694 0.87617 0.94397 1.00000
F6 F 0.12383 0.62306 0.55603 1.00000
F7 F 0.62306 0.12383 0.05603 1.00000
F8 F 0.87617 0.37694 0.44397 1.00000
F9 F 0.02375 0.79786 0.00909 1.00000
F10 F 0.20214 0.97625 0.49091 1.00000
F11 F 0.97625 0.20214 0.99091 1.00000
F12 F 0.79786 0.02375 0.50909 1.00000
Get direct link