Pm2SmY12
Alexandria ALEXAlex-ID: agm005773377 · 空间群: Cmme (#67)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C12_71_spg67
PmY8 Sm2Y7 Pm2Y7
2023-07-18 11:25:41.477306
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773377).
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 agm005773377
data_agm005773377
_cell_length_a 6.71728
_cell_length_b 6.71728
_cell_length_c 24.91457
_cell_angle_alpha 89.99991
_cell_angle_beta 90.00009
_cell_angle_gamma 63.67971
_cell_volume 1007.64613
_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
Pm1 Pm 0.50000 1.00000 0.27077 1.00000
Pm2 Pm 0.00000 0.50000 0.26622 1.00000
Pm3 Pm 1.00000 0.50000 0.72923 1.00000
Pm4 Pm 0.50000 0.00000 0.73378 1.00000
Sm1 Sm 0.50000 0.00000 0.00026 1.00000
Sm2 Sm 0.00000 0.50000 0.99974 1.00000
Y1 Y 0.50000 0.50000 0.80038 1.00000
Y2 Y 1.00000 0.00000 0.80038 1.00000
Y3 Y 0.75053 0.74947 0.87224 1.00000
Y4 Y 0.25071 0.75071 0.92221 1.00000
Y5 Y 0.00000 1.00000 0.32783 1.00000
Y6 Y 0.24929 0.74929 0.07779 1.00000
Y7 Y 0.76413 0.26413 0.56059 1.00000
Y8 Y 0.50000 0.50000 0.32783 1.00000
Y9 Y 0.24947 0.25053 0.87224 1.00000
Y10 Y 0.74947 0.75053 0.12776 1.00000
Y11 Y 0.26108 0.23892 0.58443 1.00000
Y12 Y 0.73587 0.23587 0.43941 1.00000
Y13 Y 1.00000 0.00000 0.67217 1.00000
Y14 Y 0.23892 0.26108 0.41557 1.00000
Y15 Y 0.25053 0.24947 0.12776 1.00000
Y16 Y 0.76108 0.73892 0.41557 1.00000
Y17 Y 0.73892 0.76108 0.58443 1.00000
Y18 Y 0.00000 1.00000 0.19962 1.00000
Y19 Y 0.23587 0.73587 0.56059 1.00000
Y20 Y 0.50000 0.50000 0.67217 1.00000
Y21 Y 0.74929 0.24929 0.92221 1.00000
Y22 Y 0.50000 0.50000 0.19962 1.00000
Y23 Y 0.26413 0.76413 0.43941 1.00000
Y24 Y 0.75071 0.25071 0.07779 1.00000
