NaCBrO2
Alexandria ALEXAlex-ID: agm005014375 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1678_spg12
CO2 NaBr
2022-07-04 02:31:06.295188
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014375).
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 agm005014375
data_agm005014375
_cell_length_a 5.89047
_cell_length_b 7.19307
_cell_length_c 5.83319
_cell_angle_alpha 115.80039
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 222.51784
_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
Na1 Na 0.75000 0.49866 0.74843 1.00000
Na2 Na 0.25000 0.50134 0.25157 1.00000
C1 C 0.25000 0.00068 0.75454 1.00000
C2 C 0.75000 0.99932 0.24546 1.00000
Br1 Br 0.75000 0.50100 0.24961 1.00000
Br2 Br 0.25000 0.49900 0.75039 1.00000
O1 O 0.75000 0.89938 0.02362 1.00000
O2 O 0.25000 0.10062 0.97638 1.00000
O3 O 0.25000 0.90080 0.53276 1.00000
O4 O 0.75000 0.09920 0.46724 1.00000
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