Cu(H2Pd)2
Alexandria ALEXAlex-ID: agm006554368 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_656_spg15
H4Pd HPd Cu
2024-02-27 16:22:39.036851
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006554368).
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
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# CIF generated by HEAS from Alexandria entry agm006554368
data_agm006554368
_cell_length_a 5.95096
_cell_length_b 5.95096
_cell_length_c 5.49652
_cell_angle_alpha 64.50161
_cell_angle_beta 64.50161
_cell_angle_gamma 53.67606
_cell_volume 137.36957
_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
Cu1 Cu 0.87589 0.12636 0.75448 1.00000
Cu2 Cu 0.87364 0.12411 0.24552 1.00000
H1 H 0.04801 0.29822 0.24199 1.00000
H2 H 0.70178 0.95199 0.75801 1.00000
H3 H 0.18157 0.43214 0.75030 1.00000
H4 H 0.51384 0.36657 0.29478 1.00000
H5 H 0.11688 0.76432 0.29365 1.00000
H6 H 0.56786 0.81843 0.24970 1.00000
H7 H 0.23568 0.88312 0.70635 1.00000
H8 H 0.63343 0.48616 0.70522 1.00000
Pd1 Pd 0.37588 0.62412 0.00000 1.00000
Pd2 Pd 0.37420 0.62580 0.50000 1.00000
Pd3 Pd 0.87493 0.62527 0.00008 1.00000
Pd4 Pd 0.37473 0.12507 0.99992 1.00000
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