CuBrN
Alexandria ALEXAlex-ID: agm005608142 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10797_spg69
CuBrN
2023-06-19 13:11:20.381225
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005608142).
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 agm005608142
data_agm005608142
_cell_length_a 5.54259
_cell_length_b 5.44076
_cell_length_c 9.83133
_cell_angle_alpha 90.00001
_cell_angle_beta 106.40010
_cell_angle_gamma 90.00001
_cell_volume 284.41003
_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
Cu1 Cu 0.00486 0.75010 0.00005 1.00000
Cu2 Cu 0.50486 0.74990 0.00005 1.00000
Cu3 Cu 0.49514 0.25010 0.99995 1.00000
Cu4 Cu 0.99514 0.24990 0.99995 1.00000
Br1 Br 0.83566 0.49992 0.17086 1.00000
Br2 Br 0.33566 0.00008 0.17086 1.00000
Br3 Br 0.66434 0.99992 0.82914 1.00000
Br4 Br 0.16434 0.50008 0.82914 1.00000
N1 N 0.98924 0.10176 0.49968 1.00000
N2 N 0.48925 0.39824 0.49968 1.00000
N3 N 0.51075 0.60176 0.50032 1.00000
N4 N 0.01076 0.89824 0.50032 1.00000
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