Pr2Sm(YS2)3
Alexandria ALEXAlex-ID: agm004600564 · 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
AB2C3D6_28_spg12
SmYS2 PrY4S5 Pr4YS5
2022-06-30 05:07:53.670658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004600564).
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 agm004600564
data_agm004600564
_cell_length_a 3.96497
_cell_length_b 8.06885
_cell_length_c 8.95605
_cell_angle_alpha 103.89436
_cell_angle_beta 102.78876
_cell_angle_gamma 90.00000
_cell_volume 270.81707
_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 0.83306 0.66599 0.66612 1.00000
Pr2 Pr 0.16694 0.33401 0.33388 1.00000
Sm1 Sm 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83233 0.16654 0.66467 1.00000
Y3 Y 0.16767 0.83346 0.33533 1.00000
S1 S 0.33184 0.92787 0.66369 1.00000
S2 S 0.66262 0.59339 0.32524 1.00000
S3 S 0.66816 0.07213 0.33631 1.00000
S4 S 0.99586 0.25403 0.99171 1.00000
S5 S 0.00414 0.74597 0.00829 1.00000
S6 S 0.33738 0.40661 0.67476 1.00000
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