Ag12S6Br
Alexandria ALEXAlex-ID: agm003683545 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_29_spg166
AgS2 Ag2S AgBr
2022-04-13 07:30:52.299100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003683545).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003683545
data_agm003683545
_cell_length_a 7.51083
_cell_length_b 7.51083
_cell_length_c 7.51083
_cell_angle_alpha 99.54293
_cell_angle_beta 99.54293
_cell_angle_gamma 99.54293
_cell_volume 403.84079
_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 0.82970 0.17030 0.50000 1.00000
Ag2 Ag 0.84681 0.59132 0.59132 1.00000
Ag3 Ag 0.59132 0.59132 0.84681 1.00000
Ag4 Ag 0.40868 0.15319 0.40868 1.00000
Ag5 Ag 0.40868 0.40868 0.15319 1.00000
Ag6 Ag 0.15319 0.40868 0.40868 1.00000
Ag7 Ag 0.17030 0.50000 0.82970 1.00000
Ag8 Ag 0.50000 0.82970 0.17030 1.00000
Ag9 Ag 0.17030 0.82970 0.50000 1.00000
Ag10 Ag 0.82970 0.50000 0.17030 1.00000
Ag11 Ag 0.50000 0.17030 0.82970 1.00000
Ag12 Ag 0.59132 0.84681 0.59132 1.00000
S1 S 0.62026 0.19237 0.19237 1.00000
S2 S 0.19237 0.19237 0.62026 1.00000
S3 S 0.19237 0.62026 0.19237 1.00000
S4 S 0.80763 0.80763 0.37974 1.00000
S5 S 0.37974 0.80763 0.80763 1.00000
S6 S 0.80763 0.37974 0.80763 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
获取直接链接