Cs6TlAu3
Alexandria ALEXAlex-ID: agm005990837 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_57_spg146
Cs5Au4 Cs2Au CsTl
2023-10-11 11:14:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990837).
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 agm005990837
data_agm005990837
_cell_length_a 9.99306
_cell_length_b 9.99306
_cell_length_c 9.99306
_cell_angle_alpha 55.34779
_cell_angle_beta 55.34779
_cell_angle_gamma 55.34779
_cell_volume 629.36573
_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 0.51386 0.92932 0.30073 1.00000
Cs2 Cs 0.92932 0.30073 0.51386 1.00000
Cs3 Cs 0.30073 0.51386 0.92932 1.00000
Cs4 Cs 0.42341 0.06378 0.75274 1.00000
Cs5 Cs 0.06378 0.75274 0.42341 1.00000
Cs6 Cs 0.75274 0.42341 0.06378 1.00000
Tl1 Tl 0.85555 0.85555 0.85555 1.00000
Au1 Au 0.34327 0.34327 0.34327 1.00000
Au2 Au 0.66575 0.66575 0.66575 1.00000
Au3 Au 0.15159 0.15159 0.15159 1.00000
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