AgPPd2
Alexandria ALEXAlex-ID: agm005773083 · 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
ABC2_747_spg63
P3Pd7 P2Pd Ag
2023-07-13 08:00:05.790814
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773083).
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 agm005773083
data_agm005773083
_cell_length_a 3.53861
_cell_length_b 5.38490
_cell_length_c 6.97443
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.14313
_cell_volume 125.54907
_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
Ag1 Ag 0.96113 0.92199 0.25000 1.00000
Ag2 Ag 0.03887 0.07801 0.75000 1.00000
P1 P 0.76659 0.53315 0.75000 1.00000
P2 P 0.23341 0.46685 0.25000 1.00000
Pd1 Pd 0.35584 0.71186 0.54321 1.00000
Pd2 Pd 0.64416 0.28814 0.45679 1.00000
Pd3 Pd 0.35584 0.71186 0.95679 1.00000
Pd4 Pd 0.64416 0.28814 0.04321 1.00000
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