Rb3(AsS2)2
Alexandria ALEXAlex-ID: agm005649616 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_350_spg15
Rb3AsS3 RbAsS2 As
2023-06-29 01:40:11.131792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649616).
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 agm005649616
data_agm005649616
_cell_length_a 8.67665
_cell_length_b 9.70540
_cell_length_c 9.05683
_cell_angle_alpha 122.39856
_cell_angle_beta 93.48317
_cell_angle_gamma 90.00001
_cell_volume 642.29262
_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 0.11319 0.76886 0.73620 1.00000
Rb2 Rb 0.38681 0.03266 0.26380 1.00000
Rb3 Rb 0.88681 0.23114 0.26380 1.00000
Rb4 Rb 0.61319 0.96734 0.73620 1.00000
Rb5 Rb 0.75000 0.51650 0.00000 1.00000
Rb6 Rb 0.25000 0.48350 1.00000 1.00000
As1 As 0.53128 0.53039 0.37582 1.00000
As2 As 0.96872 0.15456 0.62418 1.00000
As3 As 0.46872 0.46961 0.62418 1.00000
As4 As 0.03128 0.84544 0.37582 1.00000
S1 S 0.48393 0.71164 0.87274 1.00000
S2 S 0.01607 0.83889 0.12726 1.00000
S3 S 0.51607 0.28836 0.12726 1.00000
S4 S 0.98393 0.16111 0.87274 1.00000
S5 S 0.77633 0.61395 0.43843 1.00000
S6 S 0.72367 0.17552 0.56157 1.00000
S7 S 0.22367 0.38605 0.56157 1.00000
S8 S 0.27633 0.82448 0.43843 1.00000
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