Ag4Sn3S8

Alexandria ALEX

Alex-ID: agm005705876 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ag4Sn3S8

Alex-ID

agm005705876

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

336.43

Å³

晶胞参数 a

7.6391

晶胞参数 b

7.6391

晶胞参数 c

7.9854

α 角

61.42

β 角

61.42

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ag4Sn3S8

4.00 · 26.7%

3.00 · 20.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0303

eV/atom

形成能

-0.5838

eV/atom

校正后总能量

-65.1894

原始总能量

-59.8817

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.1206

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

SnS2 Ag2SnS3

计算时间

2023-06-29 18:53:52.211780

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: agm005705876).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005705876
data_agm005705876
_cell_length_a     7.63910
_cell_length_b     7.63909
_cell_length_c     7.98542
_cell_angle_alpha  61.42443
_cell_angle_beta   61.42443
_cell_angle_gamma  60.00002
_cell_volume       336.42550
_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 0.00000 0.00000 1.00000
  Ag2 Ag 0.36249 0.36249 0.91252 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.63751 0.63751 0.08748 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24035 0.24035 0.27896 1.00000
  S2 S 0.21881 0.75296 0.27527 1.00000
  S3 S 0.75296 0.75296 0.27527 1.00000
  S4 S 0.75296 0.21881 0.27527 1.00000
  S5 S 0.75965 0.75965 0.72104 1.00000
  S6 S 0.78119 0.24704 0.72473 1.00000
  S7 S 0.24704 0.24704 0.72473 1.00000
  S8 S 0.24704 0.78119 0.72473 1.00000

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