NiH3Pd
Alexandria ALEXAlex-ID: agm003717023 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_20_spg148
H4Pd NiH HPd
2022-04-30 05:16:48.086293
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003717023).
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 agm003717023
data_agm003717023
_cell_length_a 4.38454
_cell_length_b 4.38658
_cell_length_c 5.04193
_cell_angle_alpha 64.32073
_cell_angle_beta 64.26950
_cell_angle_gamma 59.86429
_cell_volume 72.60532
_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
Ni1 Ni 0.32919 0.32903 0.01301 1.00000
Ni2 Ni 0.67081 0.67097 0.98699 1.00000
H1 H 0.66461 0.49139 0.75641 1.00000
H2 H 0.08701 0.66504 0.75627 1.00000
H3 H 0.49227 0.08774 0.75416 1.00000
H4 H 0.33539 0.50861 0.24359 1.00000
H5 H 0.91299 0.33496 0.24373 1.00000
H6 H 0.50773 0.91226 0.24584 1.00000
Pd1 Pd 0.88891 0.88936 0.33351 1.00000
Pd2 Pd 0.11109 0.11064 0.66649 1.00000
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