BrN2F3
Alexandria ALEXAlex-ID: agm005695545 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2651_spg2
N2 BrF3
2023-08-23 19:01:48.361448
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695545).
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 agm005695545
data_agm005695545
_cell_length_a 4.33194
_cell_length_b 12.79789
_cell_length_c 6.06840
_cell_angle_alpha 122.66216
_cell_angle_beta 93.33881
_cell_angle_gamma 114.46725
_cell_volume 239.73419
_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 0.45836 0.35530 0.11378 1.00000
Br2 Br 0.54164 0.64470 0.88622 1.00000
N1 N 0.46273 0.47373 0.84965 1.00000
N2 N 0.23198 0.94419 0.63105 1.00000
N3 N 0.76802 0.05581 0.36895 1.00000
N4 N 0.53727 0.52627 0.15035 1.00000
F1 F 0.51983 0.92225 0.11003 1.00000
F2 F 0.48017 0.07775 0.88997 1.00000
F3 F 0.91309 0.90006 0.68024 1.00000
F4 F 0.92609 0.62026 0.26344 1.00000
F5 F 0.07391 0.37974 0.73656 1.00000
F6 F 0.08691 0.09994 0.31976 1.00000
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