HPdN
Alexandria ALEXAlex-ID: agm005704601 · 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
ABC_10896_spg2
N2 Pd H3N
2023-06-17 16:46:56.418617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704601).
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 agm005704601
data_agm005704601
_cell_length_a 2.90211
_cell_length_b 5.87767
_cell_length_c 12.48111
_cell_angle_alpha 72.21727
_cell_angle_beta 70.64793
_cell_angle_gamma 65.08406
_cell_volume 178.72110
_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 0.81710 0.42364 0.64569 1.00000
H2 H 0.18344 0.07639 0.35428 1.00000
H3 H 0.18290 0.57636 0.35431 1.00000
H4 H 0.81656 0.92361 0.64572 1.00000
Pd1 Pd 0.78081 0.38026 0.40242 1.00000
Pd2 Pd 0.21883 0.11975 0.59759 1.00000
Pd3 Pd 0.21919 0.61974 0.59758 1.00000
Pd4 Pd 0.78117 0.88025 0.40241 1.00000
N1 N 0.57688 0.02167 0.95239 1.00000
N2 N 0.97571 0.48127 0.04761 1.00000
N3 N 0.42312 0.97833 0.04761 1.00000
N4 N 0.02429 0.51873 0.95239 1.00000
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