Cs6Rb2Au3
Alexandria ALEXAlex-ID: agm005605286 · 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
A2B3C6_107_spg12
Cs2Au Rb
2023-06-12 20:57:11.982191
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605286).
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 agm005605286
data_agm005605286
_cell_length_a 9.03768
_cell_length_b 9.02521
_cell_length_c 12.50386
_cell_angle_alpha 83.12255
_cell_angle_beta 76.16292
_cell_angle_gamma 59.95429
_cell_volume 857.23305
_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 0.38779 0.67034 0.83549 1.00000
Cs2 Cs 0.71792 0.00000 0.83417 1.00000
Cs3 Cs 0.05813 0.32966 0.83549 1.00000
Cs4 Cs 0.28208 0.00000 0.16583 1.00000
Cs5 Cs 0.61221 0.32966 0.16451 1.00000
Cs6 Cs 0.94187 0.67034 0.16451 1.00000
Rb1 Rb 0.16706 0.66588 0.50000 1.00000
Rb2 Rb 0.83294 0.33412 0.50000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Au2 Au 0.33272 0.33457 0.00000 1.00000
Au3 Au 0.66728 0.66543 0.00000 1.00000
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