Y5Pd3
Alexandria ALEXAlex-ID: agm005534859 · 空间群: P4/ncc (#130)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_71_spg130
Y3Pd YPd
2023-05-28 02:36:39.164931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005534859).
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 agm005534859
data_agm005534859
_cell_length_a 6.41429
_cell_length_b 11.19162
_cell_length_c 11.19162
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 803.40433
_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
Y1 Y 0.37095 0.29105 0.08904 1.00000
Y2 Y 0.87095 0.29105 0.91096 1.00000
Y3 Y 0.87095 0.70895 0.08904 1.00000
Y4 Y 0.37095 0.70895 0.91096 1.00000
Y5 Y 0.87095 0.58904 0.79105 1.00000
Y6 Y 0.37095 0.58904 0.20895 1.00000
Y7 Y 0.37095 0.41096 0.79105 1.00000
Y8 Y 0.87095 0.41096 0.20895 1.00000
Y9 Y 0.62905 0.20895 0.41096 1.00000
Y10 Y 0.12905 0.20895 0.58904 1.00000
Y11 Y 0.12905 0.79105 0.41096 1.00000
Y12 Y 0.62905 0.79105 0.58904 1.00000
Y13 Y 0.12905 0.91096 0.70895 1.00000
Y14 Y 0.62905 0.91096 0.29105 1.00000
Y15 Y 0.62905 0.08904 0.70895 1.00000
Y16 Y 0.12905 0.08904 0.29105 1.00000
Y17 Y 0.50000 0.00000 0.00000 1.00000
Y18 Y 0.00000 0.00000 0.00000 1.00000
Y19 Y 0.00000 0.50000 0.50000 1.00000
Y20 Y 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.25000 0.84470 0.15530 1.00000
Pd2 Pd 0.75000 0.84470 0.84470 1.00000
Pd3 Pd 0.75000 0.15530 0.15530 1.00000
Pd4 Pd 0.25000 0.15530 0.84470 1.00000
Pd5 Pd 0.75000 0.65530 0.34470 1.00000
Pd6 Pd 0.25000 0.65530 0.65530 1.00000
Pd7 Pd 0.25000 0.34470 0.34470 1.00000
Pd8 Pd 0.75000 0.34470 0.65530 1.00000
Pd9 Pd 0.11398 0.50000 0.00000 1.00000
Pd10 Pd 0.61398 0.50000 0.00000 1.00000
Pd11 Pd 0.88602 0.00000 0.50000 1.00000
Pd12 Pd 0.38602 0.00000 0.50000 1.00000
