HPd2F6
Alexandria ALEXAlex-ID: agm005658915 · 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
AB2C6_2598_spg2
PdF2 PdF3 HF
2023-07-07 12:05:02.263732
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658915).
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 agm005658915
data_agm005658915
_cell_length_a 6.69853
_cell_length_b 4.86911
_cell_length_c 9.95069
_cell_angle_alpha 64.68703
_cell_angle_beta 82.96059
_cell_angle_gamma 94.81999
_cell_volume 287.79148
_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 0.24814 0.10192 0.90061 1.00000
H2 H 0.75186 0.89808 0.09939 1.00000
Pd1 Pd 0.21014 0.75335 0.74675 1.00000
Pd2 Pd 0.20792 0.27341 0.38141 1.00000
Pd3 Pd 0.78986 0.24665 0.25325 1.00000
Pd4 Pd 0.79208 0.72659 0.61859 1.00000
F1 F 0.49874 0.65570 0.70530 1.00000
F2 F 0.91913 0.32276 0.42996 1.00000
F3 F 0.50126 0.34430 0.29470 1.00000
F4 F 0.08087 0.67724 0.57004 1.00000
F5 F 0.72212 0.80609 0.41297 1.00000
F6 F 0.85318 0.67953 0.09824 1.00000
F7 F 0.27788 0.19391 0.58703 1.00000
F8 F 0.14682 0.32047 0.90176 1.00000
F9 F 0.31661 0.91551 0.90390 1.00000
F10 F 0.10941 0.25558 0.20410 1.00000
F11 F 0.68339 0.08449 0.09610 1.00000
F12 F 0.89059 0.74442 0.79590 1.00000
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