BBrF2
Alexandria ALEXAlex-ID: agm073323299 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12402_spg1
BBr3 BF3
2025-01-01 13:21:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073323299).
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 agm073323299
data_agm073323299
_cell_length_a 6.17471
_cell_length_b 8.10818
_cell_length_c 6.90855
_cell_angle_alpha 81.22945
_cell_angle_beta 76.25624
_cell_angle_gamma 67.42550
_cell_volume 309.51058
_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
B1 B 0.29648 0.15098 0.66753 1.00000
B2 B 0.64116 0.77509 0.22757 1.00000
B3 B 0.63112 0.29471 0.10584 1.00000
Br1 Br 0.30364 0.84839 0.32876 1.00000
Br2 Br 0.99504 0.33057 0.63485 1.00000
Br3 Br 0.34559 0.43753 0.00902 1.00000
F1 F 0.49638 0.15636 0.54505 1.00000
F2 F 0.73035 0.74689 0.03603 1.00000
F3 F 0.73919 0.37001 0.19031 1.00000
F4 F 0.31073 0.02103 0.81101 1.00000
F5 F 0.78832 0.75005 0.35065 1.00000
F6 F 0.72200 0.11839 0.09339 1.00000
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