LaCe2Ru
Alexandria ALEXAlex-ID: agm005691087 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7452_spg62
La2CeRu Ce16Ru9 Ce
2023-07-13 19:41:52.603143
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691087).
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 agm005691087
data_agm005691087
_cell_length_a 6.31044
_cell_length_b 9.57418
_cell_length_c 14.29615
_cell_angle_alpha 89.99991
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 863.73340
_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 0.54773 0.25000 0.14399 1.00000
La2 La 0.04773 0.75000 0.35601 1.00000
La3 La 0.45227 0.75000 0.85601 1.00000
La4 La 0.95227 0.25000 0.64399 1.00000
La5 La 0.76811 0.25000 0.39903 1.00000
La6 La 0.26811 0.75000 0.10097 1.00000
La7 La 0.23189 0.75000 0.60097 1.00000
La8 La 0.73189 0.25000 0.89903 1.00000
Ce1 Ce 0.06663 0.06378 0.21216 1.00000
Ce2 Ce 0.56663 0.93622 0.28784 1.00000
Ce3 Ce 0.93337 0.56378 0.78784 1.00000
Ce4 Ce 0.43337 0.43622 0.71216 1.00000
Ce5 Ce 0.93337 0.93622 0.78784 1.00000
Ce6 Ce 0.43337 0.06378 0.71216 1.00000
Ce7 Ce 0.06663 0.43622 0.21216 1.00000
Ce8 Ce 0.56663 0.56378 0.28784 1.00000
Ce9 Ce 0.75657 0.55921 0.03755 1.00000
Ce10 Ce 0.25657 0.44079 0.46245 1.00000
Ce11 Ce 0.24343 0.05921 0.96245 1.00000
Ce12 Ce 0.74343 0.94079 0.53755 1.00000
Ce13 Ce 0.24343 0.44079 0.96245 1.00000
Ce14 Ce 0.74343 0.55921 0.53755 1.00000
Ce15 Ce 0.75657 0.94079 0.03755 1.00000
Ce16 Ce 0.25657 0.05921 0.46245 1.00000
Ru1 Ru 0.27541 0.25000 0.32765 1.00000
Ru2 Ru 0.77541 0.75000 0.17235 1.00000
Ru3 Ru 0.72459 0.75000 0.67235 1.00000
Ru4 Ru 0.22459 0.25000 0.82765 1.00000
Ru5 Ru 0.03091 0.25000 0.07691 1.00000
Ru6 Ru 0.53091 0.75000 0.42309 1.00000
Ru7 Ru 0.96909 0.75000 0.92309 1.00000
Ru8 Ru 0.46909 0.25000 0.57691 1.00000
