Au15S16
Alexandria ALEXAlex-ID: agm007754404 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
A15B16_10_spg10
AuS AuS13
2024-06-01 21:25:53.539703
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007754404).
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 agm007754404
data_agm007754404
_cell_length_a 7.11625
_cell_length_b 6.28872
_cell_length_c 18.07453
_cell_angle_alpha 82.77330
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 802.44805
_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
Au1 Au 0.74999 0.00000 0.00000 1.00000
Au2 Au 0.00000 0.75368 0.25388 1.00000
Au3 Au 0.25238 0.50000 0.50000 1.00000
Au4 Au 0.50000 0.24719 0.74595 1.00000
Au5 Au 0.00000 0.24632 0.74612 1.00000
Au6 Au 0.25001 0.00000 0.00000 1.00000
Au7 Au 0.50000 0.75281 0.25405 1.00000
Au8 Au 0.74762 0.50000 0.50000 1.00000
Au9 Au 0.00000 0.00000 0.50000 1.00000
Au10 Au 0.24987 0.74652 0.74612 1.00000
Au11 Au 0.50000 0.50000 0.00000 1.00000
Au12 Au 0.75013 0.25348 0.25388 1.00000
Au13 Au 0.75013 0.74652 0.74612 1.00000
Au14 Au 0.00000 0.50000 0.00000 1.00000
Au15 Au 0.24987 0.25348 0.25388 1.00000
S1 S 0.74997 0.08984 0.68284 1.00000
S2 S 0.00000 0.84331 0.93666 1.00000
S3 S 0.24989 0.59682 0.19055 1.00000
S4 S 0.50000 0.33759 0.44158 1.00000
S5 S 0.00000 0.15669 0.06334 1.00000
S6 S 0.25003 0.91016 0.31716 1.00000
S7 S 0.50000 0.66241 0.55842 1.00000
S8 S 0.75011 0.40318 0.80945 1.00000
S9 S 0.50000 0.84327 0.93665 1.00000
S10 S 0.75011 0.59682 0.19055 1.00000
S11 S 0.00000 0.34310 0.43736 1.00000
S12 S 0.25003 0.08984 0.68284 1.00000
S13 S 0.24989 0.40318 0.80945 1.00000
S14 S 0.50000 0.15673 0.06335 1.00000
S15 S 0.74997 0.91016 0.31716 1.00000
S16 S 0.00000 0.65690 0.56264 1.00000
