Rb3Au2S3
Alexandria ALEXAlex-ID: agm010072064 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_101_spg189
RbAuS Rb2S3 Rb3AuS2
2024-03-08 06:12:14.324915
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010072064).
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 agm010072064
data_agm010072064
_cell_length_a 4.85769
_cell_length_b 7.58860
_cell_length_c 7.59291
_cell_angle_alpha 59.97727
_cell_angle_beta 90.00202
_cell_angle_gamma 90.00224
_cell_volume 242.34318
_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
Rb1 Rb 0.49997 0.30647 0.99974 1.00000
Rb2 Rb 0.50003 0.99995 0.69434 1.00000
Rb3 Rb 0.50000 0.69360 0.30611 1.00000
Au1 Au 0.00000 0.33320 0.33356 1.00000
Au2 Au 0.00000 0.66679 0.66667 1.00000
S1 S 0.99999 0.64326 0.99991 1.00000
S2 S 0.00001 0.00003 0.35644 1.00000
S3 S 1.00000 0.35669 0.64324 1.00000
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