HPd4Au
Alexandria ALEXAlex-ID: agm005758903 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1803_spg15
H2Pd5Au2 Pd
2023-07-10 03:43:27.934005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758903).
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 agm005758903
data_agm005758903
_cell_length_a 4.91755
_cell_length_b 4.85554
_cell_length_c 7.45408
_cell_angle_alpha 84.64104
_cell_angle_beta 70.65481
_cell_angle_gamma 89.96441
_cell_volume 167.11355
_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
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.55028 0.73276 0.20180 1.00000
Pd2 Pd 0.75175 0.76717 0.79797 1.00000
Pd3 Pd 0.44972 0.26724 0.79820 1.00000
Pd4 Pd 0.24825 0.23283 0.20203 1.00000
Pd5 Pd 0.94925 0.72017 0.39395 1.00000
Pd6 Pd 0.34314 0.77973 0.60612 1.00000
Pd7 Pd 0.05075 0.27983 0.60605 1.00000
Pd8 Pd 0.65686 0.22027 0.39388 1.00000
Au1 Au 0.84138 0.25027 0.99985 1.00000
Au2 Au 0.15862 0.74973 0.00015 1.00000
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