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Ag(AuS3)2

Alexandria ALEX

Alex-ID: agm005669641 · 空间群: P-1 (#2)

基础信息

化学式
Ag(AuS3)2
Alex-ID
agm005669641
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
253.42
ų
晶胞参数 a
12.6371
Å
晶胞参数 b
6.2868
Å
晶胞参数 c
9.5177
Å
α 角
58.34
°
β 角
153.40
°
γ 角
130.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ag(AuS3)2
Ag
1.00 · 11.1%
Au
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0763
eV/atom
形成能
-0.3808
eV/atom
校正后总能量
-37.5977
eV
原始总能量
-33.6169
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3989
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3203_spg2

分解产物

AgS9 AuS AgS2

计算时间

2023-07-09 17:23:03.695822

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: agm005669641).

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 agm005669641
data_agm005669641
_cell_length_a     12.63707
_cell_length_b     6.28678
_cell_length_c     9.51772
_cell_angle_alpha  58.34235
_cell_angle_beta   153.40023
_cell_angle_gamma  130.60031
_cell_volume       253.41926
_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
  Ag1 Ag 0.00000 0.99999 0.00000 1.00000
  Au1 Au 0.57787 0.27751 0.75801 1.00000
  Au2 Au 0.42212 0.72251 0.24196 1.00000
  S1 S 0.85686 0.00834 0.57618 1.00000
  S2 S 0.01860 0.53373 0.11903 1.00000
  S3 S 0.80458 0.36017 0.35397 1.00000
  S4 S 0.98139 0.46626 0.88095 1.00000
  S5 S 0.14314 0.99166 0.42381 1.00000
  S6 S 0.19544 0.63983 0.64604 1.00000
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