Ag6SbS8
Alexandria ALEXAlex-ID: agm072471998 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_837_spg2
Ag3SbS3 Ag2S AgS2
2024-10-11 18:11:52.198727
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072471998).
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 agm072471998
data_agm072471998
_cell_length_a 7.94905
_cell_length_b 7.63943
_cell_length_c 7.68026
_cell_angle_alpha 86.23893
_cell_angle_beta 98.36391
_cell_angle_gamma 128.43405
_cell_volume 361.26569
_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 0.27979 0.13827 0.49920 1.00000
Ag2 Ag 0.06270 0.52799 0.25194 1.00000
Ag3 Ag 0.57902 0.04122 0.20120 1.00000
Ag4 Ag 0.72021 0.86173 0.50080 1.00000
Ag5 Ag 0.93730 0.47201 0.74806 1.00000
Ag6 Ag 0.42098 0.95878 0.79880 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
S1 S 0.22641 0.91492 0.23891 1.00000
S2 S 0.77359 0.08508 0.76109 1.00000
S3 S 0.35474 0.46795 0.91686 1.00000
S4 S 0.06009 0.84668 0.72947 1.00000
S5 S 0.59407 0.51448 0.33264 1.00000
S6 S 0.64526 0.53205 0.08314 1.00000
S7 S 0.93991 0.15332 0.27053 1.00000
S8 S 0.40593 0.48552 0.66736 1.00000
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