Li2HAu
Alexandria ALEXAlex-ID: agm005688151 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8890_spg14
LiH LiAu
2023-07-10 02:56:00.473097
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688151).
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 agm005688151
data_agm005688151
_cell_length_a 5.41116
_cell_length_b 7.52818
_cell_length_c 4.92820
_cell_angle_alpha 89.99977
_cell_angle_beta 90.00004
_cell_angle_gamma 91.13200
_cell_volume 200.71709
_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 0.56942 0.73725 0.80314 1.00000
Li2 Li 0.93058 0.26275 0.30315 1.00000
Li3 Li 0.62074 0.08923 0.68403 1.00000
Li4 Li 0.87926 0.91077 0.18403 1.00000
Li5 Li 0.06942 0.73725 0.69685 1.00000
Li6 Li 0.43058 0.26275 0.19686 1.00000
Li7 Li 0.12074 0.08923 0.81597 1.00000
Li8 Li 0.37926 0.91077 0.31597 1.00000
H1 H 0.15044 0.07757 0.20077 1.00000
H2 H 0.84956 0.92243 0.79923 1.00000
H3 H 0.65044 0.07757 0.29923 1.00000
H4 H 0.34956 0.92243 0.70077 1.00000
Au1 Au 0.66429 0.59519 0.30378 1.00000
Au2 Au 0.16429 0.59519 0.19622 1.00000
Au3 Au 0.33571 0.40481 0.69622 1.00000
Au4 Au 0.83571 0.40481 0.80378 1.00000
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