K2Ce2I7
Alexandria ALEXAlex-ID: agm005570053 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_244_spg65
Ce2I5 KI
2023-06-04 15:38:20.009954
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005570053).
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 agm005570053
data_agm005570053
_cell_length_a 8.44725
_cell_length_b 7.92965
_cell_length_c 7.92966
_cell_angle_alpha 98.62181
_cell_angle_beta 90.00079
_cell_angle_gamma 89.99920
_cell_volume 525.15600
_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 0.50000 0.75328 0.75328 1.00000
K2 K 0.50000 0.24672 0.24672 1.00000
Ce1 Ce 0.99999 0.72134 0.27866 1.00000
Ce2 Ce 0.00001 0.27866 0.72134 1.00000
I1 I 0.75385 0.00001 0.50001 1.00000
I2 I 0.24615 0.50001 0.00001 1.00000
I3 I 0.24615 0.99999 0.49999 1.00000
I4 I 0.75385 0.49999 0.99999 1.00000
I5 I 0.00000 0.00000 0.00000 1.00000
I6 I 0.22877 0.49999 0.50001 1.00000
I7 I 0.77123 0.50001 0.49999 1.00000
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