Pa(H3Ru)2
Alexandria ALEXAlex-ID: agm005693907 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2582_spg12
PaH6Ru Ru
2023-07-07 09:39:33.722531
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693907).
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 agm005693907
data_agm005693907
_cell_length_a 5.65310
_cell_length_b 6.63248
_cell_length_c 6.63248
_cell_angle_alpha 63.10898
_cell_angle_beta 54.07106
_cell_angle_gamma 54.07105
_cell_volume 160.82889
_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
Pa1 Pa 0.25000 0.24999 0.75001 1.00000
Pa2 Pa 0.75000 0.75001 0.24999 1.00000
H1 H 0.68861 0.56062 0.67605 1.00000
H2 H 0.81139 0.32395 0.43938 1.00000
H3 H 0.31139 0.43938 0.32395 1.00000
H4 H 0.18861 0.67605 0.56062 1.00000
H5 H 0.80654 0.94346 0.44350 1.00000
H6 H 0.69346 0.55650 0.05654 1.00000
H7 H 0.19346 0.05654 0.55650 1.00000
H8 H 0.30654 0.44350 0.94346 1.00000
H9 H 0.31145 0.82391 0.93935 1.00000
H10 H 0.18855 0.06065 0.17609 1.00000
H11 H 0.68855 0.17609 0.06065 1.00000
H12 H 0.81145 0.93935 0.82391 1.00000
Ru1 Ru 0.25002 0.75001 0.75002 1.00000
Ru2 Ru 0.24998 0.24998 0.24999 1.00000
Ru3 Ru 0.74998 0.24999 0.24998 1.00000
Ru4 Ru 0.75002 0.75002 0.75001 1.00000
获取直接链接