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Ag2S3Cl4

Alexandria ALEX

Alex-ID: agm005652189 · 空间群: C2/c (#15)

基础信息

化学式
Ag2S3Cl4
Alex-ID
agm005652189
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
583.23
ų
晶胞参数 a
3.3233
Å
晶胞参数 b
15.8722
Å
晶胞参数 c
15.8721
Å
α 角
44.16
°
β 角
90.35
°
γ 角
90.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2S3Cl4
Ag
4.00 · 22.2%
S
6.00 · 33.3%
Cl
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2286
eV/atom
形成能
-0.5169
eV/atom
校正后总能量
-55.5046
eV
原始总能量
-51.5239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
11.2746
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1317_spg15

分解产物

AgS2Cl SCl AgCl

计算时间

2023-06-29 08:49:47.033035

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: agm005652189).

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 agm005652189
data_agm005652189
_cell_length_a     3.32334
_cell_length_b     15.87222
_cell_length_c     15.87208
_cell_angle_alpha  44.15764
_cell_angle_beta   90.34672
_cell_angle_gamma  90.34678
_cell_volume       583.23296
_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 0.73970 0.16380 0.55109 1.00000
  Ag2 Ag 0.76030 0.44890 0.83620 1.00000
  Ag3 Ag 0.26030 0.83620 0.44891 1.00000
  Ag4 Ag 0.23970 0.55110 0.16380 1.00000
  S1 S 0.75419 0.99369 0.11280 1.00000
  S2 S 0.74581 0.88720 0.00631 1.00000
  S3 S 0.24581 0.00631 0.88720 1.00000
  S4 S 0.25419 0.11280 0.99369 1.00000
  S5 S 0.25000 0.44535 0.55465 1.00000
  S6 S 0.75000 0.55465 0.44535 1.00000
  Cl1 Cl 0.25494 0.80062 0.32557 1.00000
  Cl2 Cl 0.24506 0.67443 0.19938 1.00000
  Cl3 Cl 0.74506 0.19938 0.67443 1.00000
  Cl4 Cl 0.75494 0.32557 0.80062 1.00000
  Cl5 Cl 0.23651 0.13956 0.45753 1.00000
  Cl6 Cl 0.26349 0.54247 0.86044 1.00000
  Cl7 Cl 0.76349 0.86044 0.54247 1.00000
  Cl8 Cl 0.73651 0.45753 0.13956 1.00000
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