CuI5Br3
Alexandria ALEXAlex-ID: agm072808583 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1261_spg1
I2Br CuBr2 I
2024-09-24 19:06:20.266626
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072808583).
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 agm072808583
data_agm072808583
_cell_length_a 5.33582
_cell_length_b 7.37281
_cell_length_c 12.76028
_cell_angle_alpha 100.23779
_cell_angle_beta 95.69678
_cell_angle_gamma 115.48628
_cell_volume 437.11173
_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 0.88813 0.97806 0.00767 1.00000
I1 I 0.64026 0.00025 0.61825 1.00000
I2 I 0.97532 0.82956 0.16201 1.00000
I3 I 0.82599 0.21612 0.89334 1.00000
I4 I 0.96730 0.33232 0.12518 1.00000
I5 I 0.79384 0.67911 0.85149 1.00000
Br1 Br 0.62060 0.45206 0.38305 1.00000
Br2 Br 0.18628 0.08543 0.59323 1.00000
Br3 Br 0.10228 0.42710 0.36576 1.00000
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