Pr3Sm4Y
Alexandria ALEXAlex-ID: agm055898705 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_359_spg31
PrSm4 Pr PrY2
2024-12-24 02:22:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm055898705).
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 agm055898705
data_agm055898705
_cell_length_a 6.34618
_cell_length_b 7.34183
_cell_length_c 11.83569
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 551.45493
_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 0.66791 0.31081 0.50000 1.00000
Pr2 Pr 0.50016 0.06107 0.25070 1.00000
Pr3 Pr 0.49984 0.56107 0.24930 1.00000
Pr4 Pr 0.33209 0.81081 0.00000 1.00000
Pr5 Pr 0.49984 0.56107 0.75070 1.00000
Pr6 Pr 0.50016 0.06107 0.74930 1.00000
Sm1 Sm 0.66757 0.81105 0.50000 1.00000
Sm2 Sm 0.16674 0.56087 0.50000 1.00000
Sm3 Sm 0.99949 0.81017 0.25056 1.00000
Sm4 Sm 0.00051 0.31017 0.24944 1.00000
Sm5 Sm 0.83326 0.06087 0.00000 1.00000
Sm6 Sm 0.33243 0.31105 0.00000 1.00000
Sm7 Sm 0.00051 0.31017 0.75056 1.00000
Sm8 Sm 0.99949 0.81017 0.74944 1.00000
Y1 Y 0.16689 0.05943 0.50000 1.00000
Y2 Y 0.83311 0.55943 0.00000 1.00000
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