H5Pd
Alexandria ALEXAlex-ID: agm097337232 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_1996_spg1
H4Pd H2
2025-06-14 10:59:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097337232).
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 agm097337232
data_agm097337232
_cell_length_a 5.75729
_cell_length_b 5.00895
_cell_length_c 5.02983
_cell_angle_alpha 119.92429
_cell_angle_beta 89.51086
_cell_angle_gamma 115.47069
_cell_volume 109.49040
_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 0.53778 0.92690 0.99820 1.00000
H2 H 0.46851 0.20913 0.65720 1.00000
H3 H 0.99571 0.87323 0.12916 1.00000
H4 H 0.00039 0.87684 0.82549 1.00000
H5 H 0.39939 0.90705 0.99174 1.00000
H6 H 0.99927 0.27203 0.52247 1.00000
H7 H 0.99914 0.27198 0.82609 1.00000
H8 H 0.00478 0.57511 0.52333 1.00000
H9 H 0.99992 0.57546 0.12937 1.00000
H10 H 0.59492 0.36451 0.67985 1.00000
Pd1 Pd 0.00279 0.90965 0.49455 1.00000
Pd2 Pd 0.99739 0.23811 0.15741 1.00000
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