H5BrNO
Alexandria ALEXAlex-ID: agm005226432 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_15_spg14
H4BrN H2O N2 Br
2024-10-05 03:13:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226432).
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 agm005226432
data_agm005226432
_cell_length_a 6.78974
_cell_length_b 7.00400
_cell_length_c 8.30436
_cell_angle_alpha 90.00000
_cell_angle_beta 116.93752
_cell_angle_gamma 90.00000
_cell_volume 352.06878
_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
H1 H 0.21270 0.10329 0.58045 1.00000
H2 H 0.71270 0.39671 0.08045 1.00000
H3 H 0.78730 0.89671 0.41955 1.00000
H4 H 0.28730 0.60329 0.91955 1.00000
H5 H 0.16184 0.87132 0.48842 1.00000
H6 H 0.66184 0.62868 0.98842 1.00000
H7 H 0.83816 0.12868 0.51158 1.00000
H8 H 0.33816 0.37132 0.01158 1.00000
H9 H 0.13383 0.92000 0.68209 1.00000
H10 H 0.63383 0.58000 0.18209 1.00000
H11 H 0.86617 0.08000 0.31791 1.00000
H12 H 0.36617 0.42000 0.81791 1.00000
H13 H 0.22046 0.91401 0.97123 1.00000
H14 H 0.72046 0.58599 0.47123 1.00000
H15 H 0.77954 0.08599 0.02877 1.00000
H16 H 0.27954 0.41401 0.52877 1.00000
H17 H 0.99453 0.80763 0.85894 1.00000
H18 H 0.49453 0.69237 0.35894 1.00000
H19 H 0.00547 0.19237 0.14106 1.00000
H20 H 0.50547 0.30763 0.64106 1.00000
Br1 Br 0.14318 0.63443 0.31344 1.00000
Br2 Br 0.64318 0.86557 0.81344 1.00000
Br3 Br 0.85682 0.36557 0.68656 1.00000
Br4 Br 0.35682 0.13443 0.18656 1.00000
N1 N 0.38463 0.47749 0.94334 1.00000
N2 N 0.88463 0.02251 0.44334 1.00000
N3 N 0.61537 0.52251 0.05666 1.00000
N4 N 0.11537 0.97749 0.55666 1.00000
O1 O 0.14758 0.81846 0.87155 1.00000
O2 O 0.64758 0.68154 0.37155 1.00000
O3 O 0.85242 0.18154 0.12845 1.00000
O4 O 0.35242 0.31846 0.62845 1.00000
