La6Ir2RuCl3
Alexandria ALEXAlex-ID: agm004599338 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_196_spg12
La6Ir2RuCl3
2022-06-27 00:53:15.728998
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599338).
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 agm004599338
data_agm004599338
_cell_length_a 4.16107
_cell_length_b 9.03867
_cell_length_c 9.95480
_cell_angle_alpha 109.29729
_cell_angle_beta 102.06366
_cell_angle_gamma 90.00000
_cell_volume 344.59747
_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
La1 La 0.34615 0.89555 0.69230 1.00000
La2 La 0.67660 0.55745 0.35320 1.00000
La3 La 0.65385 0.10445 0.30770 1.00000
La4 La 0.00879 0.22231 0.01758 1.00000
La5 La 0.99121 0.77769 0.98242 1.00000
La6 La 0.32340 0.44255 0.64680 1.00000
Ir1 Ir 0.83297 0.66635 0.66594 1.00000
Ir2 Ir 0.16703 0.33365 0.33406 1.00000
Ru1 Ru 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.83521 0.16778 0.67043 1.00000
Cl3 Cl 0.16479 0.83222 0.32957 1.00000
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