CeSmIr
Alexandria ALEXAlex-ID: agm005652033 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7266_spg189
Ce5Ir3 Sm7Ir3 Ce7Ir3
2023-06-17 04:54:17.357277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652033).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005652033
data_agm005652033
_cell_length_a 7.35388
_cell_length_b 8.78485
_cell_length_c 8.78485
_cell_angle_alpha 66.33396
_cell_angle_beta 65.25661
_cell_angle_gamma 65.25661
_cell_volume 450.15167
_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
Ce1 Ce 0.00914 1.00000 1.00000 1.00000
Ce2 Ce 0.00914 0.50000 0.50000 1.00000
Ce3 Ce 0.75357 0.37191 0.37192 1.00000
Ce4 Ce 0.49740 0.62809 0.62808 1.00000
Ce5 Ce 0.49740 0.12808 0.12809 1.00000
Ce6 Ce 0.75357 0.87192 0.87191 1.00000
Sm1 Sm 0.16934 0.04195 0.54195 1.00000
Sm2 Sm 0.75324 0.95805 0.45805 1.00000
Sm3 Sm 0.33743 0.74997 0.24997 1.00000
Sm4 Sm 0.33737 0.25003 0.75003 1.00000
Sm5 Sm 0.75329 0.45804 0.95804 1.00000
Sm6 Sm 0.16937 0.54196 0.04196 1.00000
Ir1 Ir 0.75307 0.25000 0.75000 1.00000
Ir2 Ir 0.75307 0.75000 0.25000 1.00000
Ir3 Ir 0.08679 0.16654 0.16648 1.00000
Ir4 Ir 0.41981 0.83346 0.83352 1.00000
Ir5 Ir 0.41981 0.33352 0.33346 1.00000
Ir6 Ir 0.08679 0.66648 0.66654 1.00000
获取直接链接