NaCuBr2
Alexandria ALEXAlex-ID: agm005707162 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8269_spg9
CuBr NaBr
2023-07-14 16:58:17.878800
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707162).
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 agm005707162
data_agm005707162
_cell_length_a 4.49105
_cell_length_b 7.74068
_cell_length_c 7.96675
_cell_angle_alpha 68.54978
_cell_angle_beta 73.63012
_cell_angle_gamma 90.01309
_cell_volume 245.66165
_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 0.32576 0.19211 0.53135 1.00000
Na2 Na 0.82567 0.69214 0.53154 1.00000
Cu1 Cu 0.32748 0.69294 0.03144 1.00000
Cu2 Cu 0.32803 0.19258 0.03194 1.00000
Br1 Br 0.42211 0.60462 0.31269 1.00000
Br2 Br 0.22983 0.77958 0.75127 1.00000
Br3 Br 0.94918 0.10459 0.31232 1.00000
Br4 Br 0.70297 0.27969 0.75046 1.00000
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