K8Au3Cl4
Alexandria ALEXAlex-ID: agm005703167 · 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
A3B4C8_5_spg12
KAu K5Au3 KCl
2023-06-29 18:05:08.045602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703167).
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 agm005703167
data_agm005703167
_cell_length_a 9.23441
_cell_length_b 9.30149
_cell_length_c 9.30149
_cell_angle_alpha 89.90901
_cell_angle_beta 119.65612
_cell_angle_gamma 119.65613
_cell_volume 571.19099
_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 0.48155 0.23388 0.23388 1.00000
K2 K 0.00000 0.75604 0.24396 1.00000
K3 K 0.98983 0.23926 0.23926 1.00000
K4 K 0.50000 0.75453 0.24547 1.00000
K5 K 0.50000 0.24547 0.75453 1.00000
K6 K 0.01017 0.76074 0.76074 1.00000
K7 K 1.00000 0.24396 0.75604 1.00000
K8 K 0.51845 0.76612 0.76612 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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