La8Ir3Cl4
Alexandria ALEXAlex-ID: agm005706339 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_7_spg166
La3IrCl3 La2IrCl La
2023-06-29 18:04:44.567268
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706339).
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 agm005706339
data_agm005706339
_cell_length_a 8.58607
_cell_length_b 8.58607
_cell_length_c 9.16815
_cell_angle_alpha 62.07882
_cell_angle_beta 62.07881
_cell_angle_gamma 60.00000
_cell_volume 492.39067
_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 0.23068 0.23068 0.30797 1.00000
La2 La 0.21492 0.74458 0.29591 1.00000
La3 La 0.74458 0.74458 0.29591 1.00000
La4 La 0.74458 0.21492 0.29591 1.00000
La5 La 0.76932 0.76932 0.69203 1.00000
La6 La 0.78508 0.25542 0.70409 1.00000
La7 La 0.25542 0.25542 0.70409 1.00000
La8 La 0.25542 0.78508 0.70409 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.00000 0.00000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.36028 0.36028 0.91915 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
Cl4 Cl 0.63972 0.63972 0.08085 1.00000
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