UAg5S8
Alexandria ALEXAlex-ID: agm006118313 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_196_spg82
AgS2 UAg7S6 US3
2023-08-11 08:56:29.790370
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006118313).
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 agm006118313
data_agm006118313
_cell_length_a 7.94514
_cell_length_b 7.94515
_cell_length_c 7.94514
_cell_angle_alpha 96.65266
_cell_angle_beta 96.65268
_cell_angle_gamma 140.20142
_cell_volume 301.86294
_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
U1 U 0.25000 0.75000 0.50000 1.00000
Ag1 Ag 0.93092 0.17439 0.94817 1.00000
Ag2 Ag 0.82561 0.77379 0.75654 1.00000
Ag3 Ag 0.22621 0.98275 0.05183 1.00000
Ag4 Ag 0.50000 0.50000 0.00000 1.00000
Ag5 Ag 0.01725 0.06908 0.24346 1.00000
S1 S 0.00132 0.53540 0.13885 1.00000
S2 S 0.46460 0.60345 0.46592 1.00000
S3 S 0.64476 0.93053 0.37263 1.00000
S4 S 0.06947 0.44210 0.71423 1.00000
S5 S 0.72787 0.35524 0.28577 1.00000
S6 S 0.13753 0.99868 0.53408 1.00000
S7 S 0.39655 0.86247 0.86115 1.00000
S8 S 0.55790 0.27213 0.62737 1.00000
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