Ag2SbS3
Alexandria ALEXAlex-ID: agm005757692 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_425_spg71
Ag3SbS3 AgSbS2 AgS2
2023-08-25 03:44:46.064420
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757692).
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 agm005757692
data_agm005757692
_cell_length_a 5.32495
_cell_length_b 6.72284
_cell_length_c 7.78940
_cell_angle_alpha 106.71792
_cell_angle_beta 90.00000
_cell_angle_gamma 113.33050
_cell_volume 243.16225
_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
Ag1 Ag 0.33564 0.67049 0.41764 1.00000
Ag2 Ag 0.33485 0.67049 0.91764 1.00000
Ag3 Ag 0.66515 0.32951 0.08236 1.00000
Ag4 Ag 0.66436 0.32951 0.58236 1.00000
Sb1 Sb 0.99954 1.00000 0.25000 1.00000
Sb2 Sb 0.00046 0.00000 0.75000 1.00000
S1 S 0.49898 1.00000 0.75000 1.00000
S2 S 0.50102 0.00000 0.25000 1.00000
S3 S 0.83642 0.67348 0.91876 1.00000
S4 S 0.16294 0.32652 0.58124 1.00000
S5 S 0.83706 0.67348 0.41876 1.00000
S6 S 0.16358 0.32652 0.08124 1.00000
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