Cs2K6Au3O
Alexandria ALEXAlex-ID: agm004661908 · 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
AB2C3D6_213_spg12
Cs3O K9O2 Cs2K3Au4
2022-07-24 21:22:10.627209
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004661908).
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 agm004661908
data_agm004661908
_cell_length_a 7.47624
_cell_length_b 8.90372
_cell_length_c 9.68093
_cell_angle_alpha 117.37800
_cell_angle_beta 88.22395
_cell_angle_gamma 90.00000
_cell_volume 571.89521
_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 0.15622 0.69052 0.38105 1.00000
Cs2 Cs 0.84378 0.30948 0.61895 1.00000
K1 K 0.70633 0.27788 0.12441 1.00000
K2 K 0.29367 0.72212 0.87559 1.00000
K3 K 0.69177 0.87008 0.74017 1.00000
K4 K 0.30823 0.12992 0.25983 1.00000
K5 K 0.29367 0.15346 0.87559 1.00000
K6 K 0.70633 0.84654 0.12441 1.00000
Au1 Au 0.00000 0.50000 0.00000 1.00000
Au2 Au 0.50000 0.50000 0.50000 1.00000
Au3 Au 0.50000 0.00000 0.50000 1.00000
O1 O 0.50000 0.00000 0.00000 1.00000
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