CuBrO2
Alexandria ALEXAlex-ID: agm005491199 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_833_spg1
Br2O Cu5O6 CuO5
2023-03-19 03:10:15.486295
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491199).
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 agm005491199
data_agm005491199
_cell_length_a 3.66441
_cell_length_b 6.80404
_cell_length_c 6.89349
_cell_angle_alpha 109.72705
_cell_angle_beta 88.79931
_cell_angle_gamma 92.91134
_cell_volume 161.57672
_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 0.50347 0.08784 0.31583 1.00000
Cu2 Cu 0.95452 0.75489 0.66851 1.00000
Br1 Br 0.43669 0.61896 0.81363 1.00000
Br2 Br 0.02162 0.23088 0.17749 1.00000
O1 O 0.19646 0.09306 0.54668 1.00000
O2 O 0.77814 0.85586 0.32005 1.00000
O3 O 0.27695 0.98376 0.66145 1.00000
O4 O 0.66818 0.74650 0.43480 1.00000
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