K3Cu2(I2Cl)2
Alexandria ALEXAlex-ID: agm004490280 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_39_spg139
KI3 Cu3I4 KI KCl
2022-06-17 19:12:17.050092
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004490280).
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 agm004490280
data_agm004490280
_cell_length_a 5.36330
_cell_length_b 5.36330
_cell_length_c 14.13091
_cell_angle_alpha 100.93948
_cell_angle_beta 100.93948
_cell_angle_gamma 90.00000
_cell_volume 391.56324
_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
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.18640 0.18640 0.37280 1.00000
K3 K 0.81360 0.81360 0.62720 1.00000
Cu1 Cu 0.38499 0.38499 0.76998 1.00000
Cu2 Cu 0.61501 0.61501 0.23002 1.00000
I1 I 0.41021 0.91021 0.82042 1.00000
I2 I 0.91021 0.41021 0.82042 1.00000
I3 I 0.08979 0.58979 0.17958 1.00000
I4 I 0.58979 0.08979 0.17958 1.00000
Cl1 Cl 0.29882 0.29882 0.59764 1.00000
Cl2 Cl 0.70118 0.70118 0.40236 1.00000
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