Au(S3Cl)2
Alexandria ALEXAlex-ID: agm005669117 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3313_spg15
AuS AuS13 SCl
2023-07-10 12:43:21.222626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669117).
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 agm005669117
data_agm005669117
_cell_length_a 14.92072
_cell_length_b 5.33891
_cell_length_c 14.92055
_cell_angle_alpha 49.10206
_cell_angle_beta 50.74142
_cell_angle_gamma 49.10203
_cell_volume 634.25287
_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 0.85177 0.75000 0.14823 1.00000
Au2 Au 0.14823 0.25000 0.85177 1.00000
S1 S 0.27457 0.47949 0.80469 1.00000
S2 S 0.19531 0.02051 0.72542 1.00000
S3 S 0.72543 0.52051 0.19531 1.00000
S4 S 0.80469 0.97949 0.27458 1.00000
S5 S 0.99556 0.93184 0.67524 1.00000
S6 S 0.32476 0.56816 0.00444 1.00000
S7 S 0.00444 0.06816 0.32476 1.00000
S8 S 0.67524 0.43184 0.99556 1.00000
S9 S 0.13652 0.78262 0.08238 1.00000
S10 S 0.91762 0.71737 0.86348 1.00000
S11 S 0.86348 0.21738 0.91762 1.00000
S12 S 0.08238 0.28263 0.13652 1.00000
Cl1 Cl 0.39252 0.15769 0.15239 1.00000
Cl2 Cl 0.84761 0.34231 0.60748 1.00000
Cl3 Cl 0.60748 0.84231 0.84761 1.00000
Cl4 Cl 0.15239 0.65769 0.39252 1.00000
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