CuH6Ru
Alexandria ALEXAlex-ID: agm070910948 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1361_spg212
H8Ru3 CuH4 Ru
2024-08-06 21:32:49.817926
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070910948).
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 agm070910948
data_agm070910948
_cell_length_a 7.63073
_cell_length_b 7.63073
_cell_length_c 7.63073
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 444.32280
_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
Cu1 Cu 0.62500 0.62500 0.62500 1.00000
Cu2 Cu 0.87500 0.37500 0.12500 1.00000
Cu3 Cu 0.37500 0.12500 0.87500 1.00000
Cu4 Cu 0.12500 0.87500 0.37500 1.00000
H1 H 0.45439 0.70993 0.49419 1.00000
H2 H 0.04561 0.29007 0.99419 1.00000
H3 H 0.54561 0.20993 0.00581 1.00000
H4 H 0.95439 0.79007 0.50581 1.00000
H5 H 0.49419 0.45439 0.70993 1.00000
H6 H 0.99419 0.04561 0.29007 1.00000
H7 H 0.00581 0.54561 0.20993 1.00000
H8 H 0.50581 0.95439 0.79007 1.00000
H9 H 0.70993 0.49419 0.45439 1.00000
H10 H 0.29007 0.99419 0.04561 1.00000
H11 H 0.20993 0.00581 0.54561 1.00000
H12 H 0.79007 0.50581 0.95439 1.00000
H13 H 0.95993 0.20439 0.25581 1.00000
H14 H 0.54007 0.79561 0.75581 1.00000
H15 H 0.45993 0.29561 0.74419 1.00000
H16 H 0.04007 0.70439 0.24419 1.00000
H17 H 0.70439 0.24419 0.04007 1.00000
H18 H 0.29561 0.74419 0.45993 1.00000
H19 H 0.79561 0.75581 0.54007 1.00000
H20 H 0.20439 0.25581 0.95993 1.00000
H21 H 0.74419 0.45993 0.29561 1.00000
H22 H 0.24419 0.04007 0.70439 1.00000
H23 H 0.25581 0.95993 0.20439 1.00000
H24 H 0.75581 0.54007 0.79561 1.00000
Ru1 Ru 0.12500 0.12500 0.12500 1.00000
Ru2 Ru 0.37500 0.87500 0.62500 1.00000
Ru3 Ru 0.87500 0.62500 0.37500 1.00000
Ru4 Ru 0.62500 0.37500 0.87500 1.00000
