PaHRu2
Alexandria ALEXAlex-ID: agm005806486 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8915_spg15
PaH3Ru Pa3H2Ru9 PaRu
2023-07-10 04:22:59.232922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806486).
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 agm005806486
data_agm005806486
_cell_length_a 5.01550
_cell_length_b 5.03995
_cell_length_c 5.21926
_cell_angle_alpha 98.89277
_cell_angle_beta 118.73734
_cell_angle_gamma 89.99096
_cell_volume 113.87188
_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 0.86302 0.12125 0.95361 1.00000
Pa2 Pa 0.36304 0.62125 0.95361 1.00000
H1 H 0.37335 0.87119 0.45354 1.00000
H2 H 0.35278 0.37122 0.45385 1.00000
Ru1 Ru 0.19677 0.16094 0.64365 1.00000
Ru2 Ru 0.00663 0.58161 0.26343 1.00000
Ru3 Ru 0.71940 0.66093 0.64368 1.00000
Ru4 Ru 0.52910 0.08160 0.26341 1.00000
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