Li5(H6Ru)2
Alexandria ALEXAlex-ID: agm005669945 · 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
A2B5C12_124_spg12
Li2H6Ru Li4H6Ru
2023-06-23 06:40:17.566885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669945).
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 agm005669945
data_agm005669945
_cell_length_a 4.93807
_cell_length_b 5.79640
_cell_length_c 5.79640
_cell_angle_alpha 61.76225
_cell_angle_beta 82.80651
_cell_angle_gamma 82.80652
_cell_volume 144.60163
_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
Li1 Li 0.04384 0.24184 0.24184 1.00000
Li2 Li 0.49295 0.36853 0.36853 1.00000
Li3 Li 0.50000 0.00000 0.00000 1.00000
Li4 Li 0.50705 0.63147 0.63147 1.00000
Li5 Li 0.95616 0.75816 0.75816 1.00000
H1 H 0.85888 0.07450 0.07450 1.00000
H2 H 0.23235 0.11310 0.59091 1.00000
H3 H 0.23235 0.59091 0.11310 1.00000
H4 H 0.75608 0.12025 0.66500 1.00000
H5 H 0.75608 0.66500 0.12025 1.00000
H6 H 0.83890 0.45924 0.45924 1.00000
H7 H 0.16110 0.54076 0.54076 1.00000
H8 H 0.24392 0.87975 0.33500 1.00000
H9 H 0.24392 0.33500 0.87975 1.00000
H10 H 0.76765 0.88690 0.40909 1.00000
H11 H 0.76765 0.40909 0.88690 1.00000
H12 H 0.14112 0.92550 0.92550 1.00000
Ru1 Ru 1.00000 0.74948 0.25052 1.00000
Ru2 Ru 0.00000 0.25052 0.74948 1.00000
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