CuI2Cl3
Alexandria ALEXAlex-ID: agm005696019 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2284_spg2
ICl I CuCl2
2023-08-17 13:56:52.225859
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696019).
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 agm005696019
data_agm005696019
_cell_length_a 10.52601
_cell_length_b 5.65261
_cell_length_c 9.38441
_cell_angle_alpha 95.18638
_cell_angle_beta 121.91992
_cell_angle_gamma 87.12261
_cell_volume 471.99354
_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 0.12263 0.20836 0.04052 1.00000
Cu2 Cu 0.87737 0.79164 0.95948 1.00000
I1 I 0.39507 0.26567 0.71447 1.00000
I2 I 0.31742 0.79251 0.60481 1.00000
I3 I 0.68258 0.20749 0.39519 1.00000
I4 I 0.60493 0.73433 0.28553 1.00000
Cl1 Cl 0.74944 0.71556 0.07042 1.00000
Cl2 Cl 0.25056 0.28444 0.92958 1.00000
Cl3 Cl 0.01072 0.90299 0.85072 1.00000
Cl4 Cl 0.22590 0.49658 0.23116 1.00000
Cl5 Cl 0.77410 0.50342 0.76884 1.00000
Cl6 Cl 0.98928 0.09701 0.14928 1.00000
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