BrCl5F3
Alexandria ALEXAlex-ID: agm072159309 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_872_spg1
BrF5 BrCl3F2 Cl5F
2024-09-24 09:59:31.687351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072159309).
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
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# CIF generated by HEAS from Alexandria entry agm072159309
data_agm072159309
_cell_length_a 5.27396
_cell_length_b 7.36875
_cell_length_c 7.47034
_cell_angle_alpha 116.75452
_cell_angle_beta 78.42669
_cell_angle_gamma 110.39370
_cell_volume 242.65446
_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 0.93726 0.01464 0.98293 1.00000
Cl1 Cl 0.55377 0.31849 0.88493 1.00000
Cl2 Cl 0.08962 0.08500 0.27770 1.00000
Cl3 Cl 0.79118 0.93395 0.67829 1.00000
Cl4 Cl 0.16343 0.66877 0.78627 1.00000
Cl5 Cl 0.72274 0.35908 0.14877 1.00000
F1 F 0.40629 0.28820 0.67168 1.00000
F2 F 0.02604 0.60152 0.55905 1.00000
F3 F 0.30970 0.73033 0.01040 1.00000
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