LiH8Au2S
Alexandria ALEXAlex-ID: agm007208796 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_625_spg2
H6Au LiH3S Au
2024-01-28 14:32:06.106454
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007208796).
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 agm007208796
data_agm007208796
_cell_length_a 4.90120
_cell_length_b 7.59570
_cell_length_c 4.88512
_cell_angle_alpha 120.02721
_cell_angle_beta 108.40357
_cell_angle_gamma 92.07084
_cell_volume 145.17156
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.64344 0.08909 0.82258 1.00000
H2 H 0.02619 0.83747 0.51733 1.00000
H3 H 0.35656 0.91091 0.17742 1.00000
H4 H 0.42909 0.33817 0.59097 1.00000
H5 H 0.57091 0.66183 0.40903 1.00000
H6 H 0.38460 0.32400 0.10387 1.00000
H7 H 0.61540 0.67600 0.89613 1.00000
H8 H 0.97381 0.16253 0.48267 1.00000
Au1 Au 0.30848 0.12589 0.64773 1.00000
Au2 Au 0.69152 0.87411 0.35227 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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