Sm5Y5Th2
Alexandria ALEXAlex-ID: agm005644484 · 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
A2B5C5_18_spg12
Sm2Y Y2Th Y2Th3
2023-06-19 14:13:47.279972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644484).
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 agm005644484
data_agm005644484
_cell_length_a 5.08822
_cell_length_b 10.79906
_cell_length_c 8.04250
_cell_angle_alpha 98.38358
_cell_angle_beta 71.55867
_cell_angle_gamma 76.37381
_cell_volume 395.62071
_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
Sm1 Sm 0.66557 0.25243 0.41643 1.00000
Sm2 Sm 0.99526 0.25544 0.75404 1.00000
Sm3 Sm 0.00474 0.74456 0.24596 1.00000
Sm4 Sm 0.33443 0.74757 0.58357 1.00000
Sm5 Sm 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.00000 0.50000 0.50000 1.00000
Y2 Y 0.66962 0.74492 0.91585 1.00000
Y3 Y 0.33460 0.99813 0.33267 1.00000
Y4 Y 0.66540 0.00187 0.66733 1.00000
Y5 Y 0.33038 0.25508 0.08415 1.00000
Th1 Th 0.33023 0.50055 0.83898 1.00000
Th2 Th 0.66977 0.49945 0.16102 1.00000
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