Zn2Cu2I7
Alexandria ALEXAlex-ID: agm005569841 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_329_spg12
Cu3I4 I ZnI2
2023-06-04 07:05:39.341819
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005569841).
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 agm005569841
data_agm005569841
_cell_length_a 8.35768
_cell_length_b 7.99341
_cell_length_c 8.17401
_cell_angle_alpha 120.75027
_cell_angle_beta 90.00000
_cell_angle_gamma 114.76696
_cell_volume 409.76585
_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
Zn1 Zn 0.98434 0.59083 0.79541 1.00000
Zn2 Zn 0.01566 0.40917 0.20459 1.00000
Cu1 Cu 0.50000 1.00000 0.34329 1.00000
Cu2 Cu 0.50000 0.00000 0.65671 1.00000
I1 I 0.25479 0.61060 0.57422 1.00000
I2 I 0.74521 0.38940 0.96363 1.00000
I3 I 0.74521 0.38940 0.42578 1.00000
I4 I 0.25479 0.61060 0.03637 1.00000
I5 I 0.00000 0.00000 0.00000 1.00000
I6 I 0.71129 0.88558 0.44279 1.00000
I7 I 0.28871 0.11442 0.55721 1.00000
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