Ce4Ir2I3
Alexandria ALEXAlex-ID: agm005694047 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Ce3IrI3 CeIr
2023-06-27 04:57:51.525026
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694047).
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 agm005694047
data_agm005694047
_cell_length_a 4.16573
_cell_length_b 4.16573
_cell_length_c 19.46334
_cell_angle_alpha 90.04537
_cell_angle_beta 89.95461
_cell_angle_gamma 120.00032
_cell_volume 292.50131
_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
Ce1 Ce 0.33369 0.66631 0.87058 1.00000
Ce2 Ce 0.99924 0.00076 0.28487 1.00000
Ce3 Ce 0.00076 0.99924 0.71513 1.00000
Ce4 Ce 0.66631 0.33369 0.12942 1.00000
Ir1 Ir 0.66722 0.33278 0.79596 1.00000
Ir2 Ir 0.33278 0.66722 0.20404 1.00000
I1 I 0.66564 0.33436 0.39869 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33436 0.66564 0.60131 1.00000
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