La12Ag2Ru5
Alexandria ALEXAlex-ID: agm005652138 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_499_spg12
La2Ru La5AgRu2
2023-06-28 01:15:16.863838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652138).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005652138
data_agm005652138
_cell_length_a 7.32159
_cell_length_b 7.53198
_cell_length_c 11.63293
_cell_angle_alpha 71.11103
_cell_angle_beta 68.86360
_cell_angle_gamma 90.00001
_cell_volume 561.15533
_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 0.85621 0.10882 0.78236 1.00000
La2 La 0.22793 0.97061 0.53502 1.00000
La3 La 0.22793 0.49437 0.53502 1.00000
La4 La 0.43060 0.84542 0.81222 1.00000
La5 La 0.43060 0.34236 0.81222 1.00000
La6 La 0.14608 0.43485 0.13030 1.00000
La7 La 0.85392 0.56515 0.86970 1.00000
La8 La 0.56940 0.15458 0.18778 1.00000
La9 La 0.56940 0.65764 0.18778 1.00000
La10 La 0.77207 0.02939 0.46498 1.00000
La11 La 0.77207 0.50563 0.46498 1.00000
La12 La 0.14379 0.89118 0.21764 1.00000
Ag1 Ag 0.00000 0.18209 1.00000 1.00000
Ag2 Ag 1.00000 0.81791 0.00000 1.00000
Ru1 Ru 0.53198 0.81278 0.37443 1.00000
Ru2 Ru 0.84885 0.67486 0.65029 1.00000
Ru3 Ru 0.50000 0.00000 0.00000 1.00000
Ru4 Ru 0.15115 0.32514 0.34971 1.00000
Ru5 Ru 0.46802 0.18722 0.62557 1.00000
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