Pd(CN)2
Alexandria ALEXAlex-ID: agm005245083 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_988_spg64
Pd C N2
2023-05-08 02:04:45.979789
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245083).
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 agm005245083
data_agm005245083
_cell_length_a 5.13272
_cell_length_b 5.13272
_cell_length_c 15.74973
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.77800
_cell_volume 414.88459
_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
Pd1 Pd 0.38764 0.61236 0.62110 1.00000
Pd2 Pd 0.61236 0.38764 0.37890 1.00000
Pd3 Pd 0.88764 0.11236 0.87890 1.00000
Pd4 Pd 0.11236 0.88764 0.12110 1.00000
C1 C 0.00986 0.61758 0.62126 1.00000
C2 C 0.61758 0.00986 0.37874 1.00000
C3 C 0.88242 0.49014 0.87874 1.00000
C4 C 0.49014 0.88242 0.12126 1.00000
C5 C 0.99014 0.38242 0.37874 1.00000
C6 C 0.38242 0.99014 0.62126 1.00000
C7 C 0.11758 0.50986 0.12126 1.00000
C8 C 0.50986 0.11758 0.87874 1.00000
N1 N 0.78267 0.61744 0.62135 1.00000
N2 N 0.61744 0.78267 0.37865 1.00000
N3 N 0.88256 0.71733 0.87865 1.00000
N4 N 0.71733 0.88256 0.12135 1.00000
N5 N 0.21733 0.38256 0.37865 1.00000
N6 N 0.38256 0.21733 0.62135 1.00000
N7 N 0.11744 0.28267 0.12135 1.00000
N8 N 0.28267 0.11744 0.87865 1.00000
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