Cs5K4Au3
Alexandria ALEXAlex-ID: agm005693292 · 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
A3B4C5_164_spg12
CsK2 Cs6Au K5Au3
2023-06-29 14:09:41.529879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693292).
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 agm005693292
data_agm005693292
_cell_length_a 7.30349
_cell_length_b 12.99428
_cell_length_c 10.63564
_cell_angle_alpha 122.26689
_cell_angle_beta 90.00001
_cell_angle_gamma 106.32151
_cell_volume 804.96953
_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 0.43819 0.87638 0.72539 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Cs3 Cs 0.33086 0.66173 0.16070 1.00000
Cs4 Cs 0.66914 0.33827 0.83930 1.00000
Cs5 Cs 0.56181 0.12362 0.27461 1.00000
K1 K 0.88258 0.76517 0.93222 1.00000
K2 K 0.77495 0.54991 0.39095 1.00000
K3 K 0.22505 0.45009 0.60905 1.00000
K4 K 0.11742 0.23483 0.06778 1.00000
Au1 Au 0.83511 0.67021 0.17482 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.16489 0.32979 0.82518 1.00000
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