Pr8(SmY)3
Alexandria ALEXAlex-ID: agm005690209 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_31_spg71
PrSm4 Pr PrY2
2023-06-29 11:44:50.562025
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690209).
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
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# CIF generated by HEAS from Alexandria entry agm005690209
data_agm005690209
_cell_length_a 5.78264
_cell_length_b 9.92061
_cell_length_c 9.92062
_cell_angle_alpha 102.21448
_cell_angle_beta 73.07454
_cell_angle_gamma 73.07454
_cell_volume 492.82728
_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
Pr1 Pr 0.65823 0.11801 0.56546 1.00000
Pr2 Pr 0.34177 0.88199 0.43454 1.00000
Pr3 Pr 0.65823 0.56546 0.11801 1.00000
Pr4 Pr 0.34177 0.43454 0.88199 1.00000
Pr5 Pr 0.83697 0.76693 0.55954 1.00000
Pr6 Pr 0.16303 0.23307 0.44046 1.00000
Pr7 Pr 0.83697 0.55954 0.76693 1.00000
Pr8 Pr 0.16303 0.44046 0.23307 1.00000
Sm1 Sm 0.50000 0.00000 0.00000 1.00000
Sm2 Sm 1.00000 0.81927 0.18073 1.00000
Sm3 Sm 0.00000 0.18073 0.81927 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Y2 Y 0.80326 0.19651 0.19651 1.00000
Y3 Y 0.19674 0.80349 0.80349 1.00000
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