PrY5Pd2
Alexandria ALEXAlex-ID: agm006016883 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_488_spg63
Y3Pd YPd Pr
2023-09-05 21:19:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016883).
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 agm006016883
data_agm006016883
_cell_length_a 3.88343
_cell_length_b 6.76786
_cell_length_c 18.24323
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.67259
_cell_volume 459.32042
_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 0.65053 0.30106 0.75000 1.00000
Pr2 Pr 0.34947 0.69894 0.25000 1.00000
Y1 Y 0.94597 0.89193 0.89889 1.00000
Y2 Y 0.94597 0.89193 0.60111 1.00000
Y3 Y 0.34438 0.68877 0.45614 1.00000
Y4 Y 0.34438 0.68877 0.04386 1.00000
Y5 Y 0.61376 0.22751 0.25000 1.00000
Y6 Y 0.38624 0.77249 0.75000 1.00000
Y7 Y 0.65562 0.31123 0.54386 1.00000
Y8 Y 0.65562 0.31123 0.95614 1.00000
Y9 Y 0.05403 0.10807 0.10111 1.00000
Y10 Y 0.05403 0.10807 0.39889 1.00000
Pd1 Pd 0.74044 0.48089 0.37411 1.00000
Pd2 Pd 0.74044 0.48089 0.12589 1.00000
Pd3 Pd 0.25956 0.51911 0.62589 1.00000
Pd4 Pd 0.25956 0.51911 0.87411 1.00000
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