AuS2
Alexandria ALEXAlex-ID: agm002311633 · 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
AB2_323_spg2
AuS AuS13
2019-01-06 17:46:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002311633).
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 agm002311633
data_agm002311633
_cell_length_a 3.78141
_cell_length_b 4.80028
_cell_length_c 11.87100
_cell_angle_alpha 87.53119
_cell_angle_beta 98.24840
_cell_angle_gamma 97.56547
_cell_volume 211.33101
_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
S1 S 0.88583 0.33840 0.71661 1.00000
S2 S 0.11417 0.66160 0.28339 1.00000
S3 S 0.82026 0.69149 0.61633 1.00000
S4 S 0.51077 0.17071 0.04986 1.00000
S5 S 0.48923 0.82929 0.95014 1.00000
S6 S 0.17974 0.30851 0.38367 1.00000
Au1 Au 0.00000 0.50000 0.00000 1.00000
Au2 Au 0.35325 0.01316 0.66806 1.00000
Au3 Au 0.64675 0.98684 0.33194 1.00000
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