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Ag3S7I2

Alexandria ALEX

Alex-ID: agm101267331 · 空间群: P1 (#1)

基础信息

化学式
Ag3S7I2
Alex-ID
agm101267331
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
355.31
ų
晶胞参数 a
5.5914
Å
晶胞参数 b
6.2067
Å
晶胞参数 c
11.7925
Å
α 角
79.76
°
β 角
70.70
°
γ 角
67.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ag3S7I2
Ag
3.00 · 25.0%
S
7.00 · 58.3%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1183
eV/atom
形成能
-0.3254
eV/atom
校正后总能量
-44.4511
eV
原始总能量
-39.8069
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
1.6835
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_1292_spg1

分解产物

AgS9 AgS2 AgI

计算时间

2025-05-17 14:40:14

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: agm101267331).

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 agm101267331
data_agm101267331
_cell_length_a     5.59142
_cell_length_b     6.20666
_cell_length_c     11.79247
_cell_angle_alpha  79.75736
_cell_angle_beta   70.70280
_cell_angle_gamma  67.12738
_cell_volume       355.30918
_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 0.14349 0.88244 0.09422 1.00000
  Ag2 Ag 0.01805 0.12214 0.67443 1.00000
  Ag3 Ag 0.80761 0.86127 0.45625 1.00000
  S1 S 0.46433 0.46818 0.54222 1.00000
  S2 S 0.12512 0.64979 0.67359 1.00000
  S3 S 0.82244 0.58294 0.63752 1.00000
  S4 S 0.54505 0.13169 0.62269 1.00000
  S5 S 0.88383 0.14020 0.27864 1.00000
  S6 S 0.16639 0.24850 0.30325 1.00000
  S7 S 0.05565 0.59915 0.28609 1.00000
  I1 I 0.76983 0.14892 0.95202 1.00000
  I2 I 0.69821 0.66479 0.97908 1.00000
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