Cs3(In2Au)2
Alexandria ALEXAlex-ID: agm005668948 · 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
A2B3C4_728_spg12
Cs4In2Au7 CsIn2Au Cs2In3
2023-06-27 05:29:38.693268
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668948).
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 agm005668948
data_agm005668948
_cell_length_a 4.74040
_cell_length_b 7.80915
_cell_length_c 12.99057
_cell_angle_alpha 54.36129
_cell_angle_beta 79.48718
_cell_angle_gamma 72.33110
_cell_volume 372.37809
_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
Cs1 Cs 0.32885 0.68192 0.66039 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Cs3 Cs 0.67115 0.31808 0.33961 1.00000
In1 In 0.28073 0.37309 0.06546 1.00000
In2 In 0.71927 0.62691 0.93454 1.00000
In3 In 0.05506 0.27395 0.61594 1.00000
In4 In 0.94494 0.72605 0.38406 1.00000
Au1 Au 0.38757 0.94922 0.27564 1.00000
Au2 Au 0.61243 0.05078 0.72436 1.00000
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