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Au(S3Cl)2

Alexandria ALEX

Alex-ID: agm005669117 · 空间群: C2/c (#15)

基础信息

化学式
Au(S3Cl)2
Alex-ID
agm005669117
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
634.25
ų
晶胞参数 a
14.9207
Å
晶胞参数 b
5.3389
Å
晶胞参数 c
14.9206
Å
α 角
49.10
°
β 角
50.74
°
γ 角
49.10
°

组成

元素组成(原子分数)
组成信息
化学式
Au(S3Cl)2
Au
2.00 · 11.1%
S
12.00 · 66.7%
Cl
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1420
eV/atom
形成能
-0.4800
eV/atom
校正后总能量
-69.7388
eV
原始总能量
-61.7773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
6.1895
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3313_spg15

分解产物

AuS AuS13 SCl

计算时间

2023-07-10 12:43:21.222626

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669117).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# 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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