LiLa3Ru2
Alexandria ALEXAlex-ID: agm040754559 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1912_spg62
La5Ru3 Li LaRu2
2025-04-14 04:04:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040754559).
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 agm040754559
data_agm040754559
_cell_length_a 4.10782
_cell_length_b 11.65160
_cell_length_c 12.11859
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 580.02788
_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
Li1 Li 0.75000 0.11058 0.62411 1.00000
Li2 Li 0.25000 0.88942 0.37589 1.00000
Li3 Li 0.25000 0.61058 0.87589 1.00000
Li4 Li 0.75000 0.38942 0.12411 1.00000
La1 La 0.75000 0.37222 0.55778 1.00000
La2 La 0.25000 0.62778 0.44222 1.00000
La3 La 0.25000 0.87222 0.94222 1.00000
La4 La 0.75000 0.12778 0.05778 1.00000
La5 La 0.75000 0.66858 0.69965 1.00000
La6 La 0.25000 0.33142 0.30035 1.00000
La7 La 0.25000 0.16858 0.80035 1.00000
La8 La 0.75000 0.83142 0.19965 1.00000
La9 La 0.75000 0.41538 0.87885 1.00000
La10 La 0.25000 0.58462 0.12115 1.00000
La11 La 0.25000 0.91538 0.62115 1.00000
La12 La 0.75000 0.08462 0.37885 1.00000
Ru1 Ru 0.75000 0.68204 0.99177 1.00000
Ru2 Ru 0.25000 0.31796 0.00823 1.00000
Ru3 Ru 0.25000 0.18204 0.50823 1.00000
Ru4 Ru 0.75000 0.81796 0.49177 1.00000
Ru5 Ru 0.75000 0.00176 0.81918 1.00000
Ru6 Ru 0.25000 0.99824 0.18082 1.00000
Ru7 Ru 0.25000 0.50176 0.68082 1.00000
Ru8 Ru 0.75000 0.49824 0.31918 1.00000
