Li5(SiAu6)2
Alexandria ALEXAlex-ID: agm005674584 · 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_32_spg12
LiAu3 Li5Si2Au5 LiSiAu3
2023-06-25 22:56:41.942912
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674584).
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 agm005674584
data_agm005674584
_cell_length_a 5.71716
_cell_length_b 7.81365
_cell_length_c 7.81365
_cell_angle_alpha 68.41380
_cell_angle_beta 86.42377
_cell_angle_gamma 86.42376
_cell_volume 323.64511
_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 0.45549 0.23753 0.23753 1.00000
Li2 Li 0.91623 0.31743 0.31743 1.00000
Li3 Li 0.50000 0.00000 0.00000 1.00000
Li4 Li 0.08377 0.68257 0.68257 1.00000
Li5 Li 0.54451 0.76247 0.76247 1.00000
Si1 Si 0.00000 0.25318 0.74682 1.00000
Si2 Si 1.00000 0.74682 0.25318 1.00000
Au1 Au 0.93003 0.89517 0.89517 1.00000
Au2 Au 0.20185 0.56516 0.05619 1.00000
Au3 Au 0.20185 0.05619 0.56516 1.00000
Au4 Au 0.62753 0.63435 0.16320 1.00000
Au5 Au 0.62753 0.16320 0.63435 1.00000
Au6 Au 0.25442 0.45468 0.45468 1.00000
Au7 Au 0.74558 0.54532 0.54532 1.00000
Au8 Au 0.37247 0.36565 0.83680 1.00000
Au9 Au 0.37247 0.83680 0.36565 1.00000
Au10 Au 0.79815 0.43484 0.94381 1.00000
Au11 Au 0.79815 0.94381 0.43484 1.00000
Au12 Au 0.06997 0.10483 0.10483 1.00000
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