K2(Ag3Au2)3
Alexandria ALEXAlex-ID: agm005656045 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C9_22_spg191
KAu2 KAu5 Ag
2023-06-19 16:15:54.201793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656045).
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 agm005656045
data_agm005656045
_cell_length_a 5.79035
_cell_length_b 5.79035
_cell_length_c 13.68117
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 397.24952
_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
K1 K 0.00000 0.00000 0.67464 1.00000
K2 K 0.00000 0.00000 0.32536 1.00000
Ag1 Ag 0.50000 0.00000 0.83562 1.00000
Ag2 Ag 0.00000 0.50000 0.83562 1.00000
Ag3 Ag 0.50000 0.50000 0.83562 1.00000
Ag4 Ag 0.50000 0.00000 0.16438 1.00000
Ag5 Ag 0.00000 0.50000 0.16438 1.00000
Ag6 Ag 0.50000 0.50000 0.16438 1.00000
Ag7 Ag 0.50000 0.00000 0.50000 1.00000
Ag8 Ag 0.00000 0.50000 0.50000 1.00000
Ag9 Ag 0.50000 0.50000 0.50000 1.00000
Au1 Au 0.33333 0.66667 0.00000 1.00000
Au2 Au 0.66667 0.33333 0.00000 1.00000
Au3 Au 0.33333 0.66667 0.66792 1.00000
Au4 Au 0.66667 0.33333 0.66792 1.00000
Au5 Au 0.66667 0.33333 0.33208 1.00000
Au6 Au 0.33333 0.66667 0.33208 1.00000
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