CdH3Pd2
Alexandria ALEXAlex-ID: agm005807448 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1859_spg2
Cd(HPd)2 H4Pd CdPd
2023-07-10 00:14:25.998217
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807448).
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 agm005807448
data_agm005807448
_cell_length_a 5.35993
_cell_length_b 12.03049
_cell_length_c 5.40974
_cell_angle_alpha 145.68358
_cell_angle_beta 66.49319
_cell_angle_gamma 134.39183
_cell_volume 125.90425
_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
Cd1 Cd 0.98723 0.76071 0.10420 1.00000
Cd2 Cd 0.01277 0.23929 0.89580 1.00000
H1 H 0.44924 0.79919 0.04064 1.00000
H2 H 0.92508 0.81053 0.64118 1.00000
H3 H 0.72554 0.29968 0.63342 1.00000
H4 H 0.27446 0.70032 0.36658 1.00000
H5 H 0.07492 0.18947 0.35882 1.00000
H6 H 0.55076 0.20081 0.95936 1.00000
Pd1 Pd 0.61907 0.85980 0.76793 1.00000
Pd2 Pd 0.38093 0.14020 0.23207 1.00000
Pd3 Pd 0.74508 0.48960 0.23108 1.00000
Pd4 Pd 0.25492 0.51040 0.76892 1.00000
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