Ca2Sm5Y4
Alexandria ALEXAlex-ID: agm005667922 · 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
A2B4C5_184_spg12
Sm2Y SmY2 Ca
2023-06-21 11:41:46.447507
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667922).
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 agm005667922
data_agm005667922
_cell_length_a 9.27075
_cell_length_b 9.27084
_cell_length_c 10.53267
_cell_angle_alpha 57.29611
_cell_angle_beta 140.73265
_cell_angle_gamma 137.24517
_cell_volume 388.13363
_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
Ca1 Ca 0.13197 0.20045 0.33241 1.00000
Ca2 Ca 0.86803 0.79955 0.66759 1.00000
Sm1 Sm 0.44831 0.17762 0.09962 1.00000
Sm2 Sm 0.55169 0.82238 0.90038 1.00000
Sm3 Sm 0.50000 0.00000 0.50000 1.00000
Sm4 Sm 0.92200 0.65130 0.09963 1.00000
Sm5 Sm 0.07800 0.34870 0.90037 1.00000
Y1 Y 0.18731 0.41565 0.60296 1.00000
Y2 Y 0.81269 0.58435 0.39704 1.00000
Y3 Y 0.39730 0.75190 0.14920 1.00000
Y4 Y 0.60270 0.24810 0.85080 1.00000
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