BH2Br2N
Alexandria ALEXAlex-ID: agm004751237 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_224_spg36
BBr3 H4BrN BN
2022-07-11 22:14:01.376980
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004751237).
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 agm004751237
data_agm004751237
_cell_length_a 4.68408
_cell_length_b 7.35566
_cell_length_c 7.88930
_cell_angle_alpha 117.78657
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 240.47801
_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 0.33485 0.89387 1.00000 1.00000
B2 B 0.83485 0.10613 0.00000 1.00000
H1 H 0.75213 0.90458 0.11676 1.00000
H2 H 0.75213 0.78782 0.88324 1.00000
H3 H 0.25213 0.21218 0.11676 1.00000
H4 H 0.25213 0.09542 0.88324 1.00000
Br1 Br 0.22986 0.87621 0.24198 1.00000
Br2 Br 0.22986 0.63423 0.75802 1.00000
Br3 Br 0.72986 0.12379 0.75802 1.00000
Br4 Br 0.72986 0.36577 0.24198 1.00000
N1 N 0.67442 0.91805 1.00000 1.00000
N2 N 0.17442 0.08195 0.00000 1.00000
Get direct link