Li2AuBr6
Alexandria ALEXAlex-ID: agm005772563 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2785_spg15
LiAuBr4 Br LiBr
2023-07-08 15:16:07.270733
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772563).
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 agm005772563
data_agm005772563
_cell_length_a 5.18024
_cell_length_b 13.65204
_cell_length_c 13.65204
_cell_angle_alpha 120.69018
_cell_angle_beta 72.23976
_cell_angle_gamma 72.23976
_cell_volume 653.69902
_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 0.31194 0.56773 0.66509 1.00000
Li2 Li 0.18806 0.33491 0.43227 1.00000
Li3 Li 0.68806 0.43227 0.33491 1.00000
Li4 Li 0.81194 0.66509 0.56773 1.00000
Au1 Au 0.25000 0.18311 0.81689 1.00000
Au2 Au 0.75000 0.81689 0.18311 1.00000
Br1 Br 0.28598 0.69226 0.57069 1.00000
Br2 Br 0.21402 0.42931 0.30774 1.00000
Br3 Br 0.71402 0.30774 0.42931 1.00000
Br4 Br 0.78598 0.57069 0.69226 1.00000
Br5 Br 0.62989 0.85840 0.39904 1.00000
Br6 Br 0.87011 0.60096 0.14160 1.00000
Br7 Br 0.37011 0.14160 0.60096 1.00000
Br8 Br 0.12989 0.39904 0.85840 1.00000
Br9 Br 0.79283 0.74428 0.97040 1.00000
Br10 Br 0.70717 0.02960 0.25572 1.00000
Br11 Br 0.20717 0.25572 0.02960 1.00000
Br12 Br 0.29283 0.97040 0.74428 1.00000
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