K2CuBrO
Alexandria ALEXAlex-ID: agm005000815 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1664_spg11
KCuO KBr
2022-07-04 23:17:06.841583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005000815).
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 agm005000815
data_agm005000815
_cell_length_a 3.99418
_cell_length_b 7.29810
_cell_length_c 9.32876
_cell_angle_alpha 110.43597
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 254.81839
_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
K1 K 0.75000 0.80340 0.63459 1.00000
K2 K 0.75000 0.81478 0.02879 1.00000
K3 K 0.25000 0.19660 0.36541 1.00000
K4 K 0.25000 0.18522 0.97121 1.00000
Cu1 Cu 0.25000 0.53362 0.75708 1.00000
Cu2 Cu 0.75000 0.46638 0.24292 1.00000
Br1 Br 0.25000 0.70378 0.30415 1.00000
Br2 Br 0.75000 0.29622 0.69585 1.00000
O1 O 0.25000 0.80009 0.82467 1.00000
O2 O 0.75000 0.19991 0.17533 1.00000
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