YCu2H7Ru2
Alexandria ALEXAlex-ID: agm006435517 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_283_spg44
YH5Ru CuH4 Ru Cu
2024-02-29 01:05:36.352679
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006435517).
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 agm006435517
data_agm006435517
_cell_length_a 7.87704
_cell_length_b 7.87704
_cell_length_c 7.87704
_cell_angle_alpha 152.76218
_cell_angle_beta 152.42371
_cell_angle_gamma 39.14873
_cell_volume 103.37157
_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
Y1 Y 0.00077 0.00000 0.00077 1.00000
Cu1 Cu 0.23514 0.74882 0.48632 1.00000
Cu2 Cu 0.73750 0.25118 0.48632 1.00000
H1 H 0.10565 0.61355 0.49210 1.00000
H2 H 0.25204 0.27064 0.98140 1.00000
H3 H 0.37987 0.89155 0.48832 1.00000
H4 H 0.87855 0.38645 0.49210 1.00000
H5 H 0.71076 0.72936 0.98140 1.00000
H6 H 0.59677 0.10845 0.48832 1.00000
H7 H 0.63289 0.50000 0.13289 1.00000
Ru1 Ru 0.59545 0.61026 0.98519 1.00000
Ru2 Ru 0.37493 0.38974 0.98519 1.00000
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