CuHI2
Alexandria ALEXAlex-ID: agm005653613 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8980_spg2
H6I I Cu3I4
2023-07-10 22:12:59.014510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653613).
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 agm005653613
data_agm005653613
_cell_length_a 4.35976
_cell_length_b 16.29773
_cell_length_c 4.29948
_cell_angle_alpha 99.60226
_cell_angle_beta 121.65341
_cell_angle_gamma 87.29352
_cell_volume 256.11095
_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 0.22334 0.04737 0.32508 1.00000
Cu2 Cu 0.77666 0.95263 0.67492 1.00000
H1 H 0.42342 0.33183 0.83503 1.00000
H2 H 0.57658 0.66817 0.16497 1.00000
I1 I 0.10497 0.88648 0.29196 1.00000
I2 I 0.35567 0.62780 0.72502 1.00000
I3 I 0.64433 0.37220 0.27498 1.00000
I4 I 0.89503 0.11352 0.70804 1.00000
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