Li2H8Au3
Alexandria ALEXAlex-ID: agm007268367 · 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
A2B3C8_754_spg2
LiH2Au H6Au LiAu3
2024-02-09 04:40:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007268367).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007268367
data_agm007268367
_cell_length_a 4.69583
_cell_length_b 6.31526
_cell_length_c 6.04695
_cell_angle_alpha 109.51367
_cell_angle_beta 86.79283
_cell_angle_gamma 121.15756
_cell_volume 143.11605
_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 0.26381 0.22076 0.72337 1.00000
Li2 Li 0.73619 0.77924 0.27663 1.00000
H1 H 0.22469 0.54173 0.28294 1.00000
H2 H 0.77531 0.45827 0.71706 1.00000
H3 H 0.72481 0.99140 0.73941 1.00000
H4 H 0.27519 0.00860 0.26059 1.00000
H5 H 0.96342 0.22202 0.46827 1.00000
H6 H 0.48047 0.67871 0.93334 1.00000
H7 H 0.51953 0.32129 0.06666 1.00000
H8 H 0.03658 0.77798 0.53173 1.00000
Au1 Au 0.50000 0.00000 0.00000 1.00000
Au2 Au 0.76627 0.71937 0.72555 1.00000
Au3 Au 0.23373 0.28063 0.27445 1.00000
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