KCeCuI5
Alexandria ALEXAlex-ID: agm005067643 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_28_spg15
K2CeI6 CeI3 Cu Cu3I4
2022-07-12 21:40:00.445950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005067643).
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 agm005067643
data_agm005067643
_cell_length_a 8.41355
_cell_length_b 8.41355
_cell_length_c 11.54941
_cell_angle_alpha 104.20948
_cell_angle_beta 104.20948
_cell_angle_gamma 106.04773
_cell_volume 717.29235
_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 0.36530 0.63470 0.25000 1.00000
K2 K 0.63470 0.36530 0.75000 1.00000
Ce1 Ce 0.00000 0.00000 0.50000 1.00000
Ce2 Ce 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.69010 0.30990 0.25000 1.00000
Cu2 Cu 0.30990 0.69010 0.75000 1.00000
I1 I 0.09687 0.90313 0.25000 1.00000
I2 I 0.90313 0.09687 0.75000 1.00000
I3 I 0.92314 0.33069 0.13364 1.00000
I4 I 0.07686 0.66931 0.86636 1.00000
I5 I 0.66931 0.07686 0.36636 1.00000
I6 I 0.33069 0.92314 0.63364 1.00000
I7 I 0.75730 0.60659 0.43313 1.00000
I8 I 0.24270 0.39341 0.56687 1.00000
I9 I 0.39341 0.24270 0.06687 1.00000
I10 I 0.60659 0.75730 0.93313 1.00000
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