CuIBr4
Alexandria ALEXAlex-ID: agm005759305 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2909_spg119
IBr CuBr2 Br
2023-07-28 08:33:07.292756
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759305).
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 agm005759305
data_agm005759305
_cell_length_a 7.17991
_cell_length_b 7.17991
_cell_length_c 12.43621
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 56.91825
_cell_volume 537.17367
_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 0.75048 0.75048 0.00000 1.00000
Cu2 Cu 0.24952 0.24952 0.50000 1.00000
I1 I 0.75004 0.24996 0.75000 1.00000
I2 I 0.24996 0.75004 0.25000 1.00000
Br1 Br 0.41557 0.89733 0.40778 1.00000
Br2 Br 0.58443 0.10267 0.90778 1.00000
Br3 Br 0.89733 0.41557 0.59222 1.00000
Br4 Br 0.60341 0.08617 0.59099 1.00000
Br5 Br 0.10267 0.58443 0.09222 1.00000
Br6 Br 0.91383 0.39659 0.90901 1.00000
Br7 Br 0.08617 0.60341 0.40901 1.00000
Br8 Br 0.39659 0.91383 0.09099 1.00000
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