Cu4Br2OF
Alexandria ALEXAlex-ID: agm004852266 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_408_spg59
CuBr Cu7F12 CuO Cu
2022-07-19 06:14:42.625959
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852266).
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 agm004852266
data_agm004852266
_cell_length_a 6.22980
_cell_length_b 6.11828
_cell_length_c 7.74808
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 295.32325
_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 0.31873 0.05649 0.00000 1.00000
Cu2 Cu 0.81873 0.94351 0.50000 1.00000
Cu3 Cu 0.32761 0.04506 0.50000 1.00000
Cu4 Cu 0.82761 0.95494 0.00000 1.00000
Cu5 Cu 0.37696 0.67963 0.67404 1.00000
Cu6 Cu 0.87696 0.32037 0.17404 1.00000
Cu7 Cu 0.87696 0.32037 0.82596 1.00000
Cu8 Cu 0.37696 0.67963 0.32596 1.00000
Br1 Br 0.50766 0.31493 0.25190 1.00000
Br2 Br 0.50766 0.31493 0.74810 1.00000
Br3 Br 0.00766 0.68507 0.75190 1.00000
Br4 Br 0.00766 0.68507 0.24810 1.00000
O1 O 0.54218 0.83086 0.50000 1.00000
O2 O 0.04218 0.16914 0.00000 1.00000
F1 F 0.04218 0.16313 0.50000 1.00000
F2 F 0.54218 0.83687 0.00000 1.00000
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