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Cs3Ag2SnCl9

Alexandria ALEX

Alex-ID: agm004677693 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Cs3Ag2SnCl9
Alex-ID
agm004677693
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
467.92
ų
晶胞参数 a
7.6279
Å
晶胞参数 b
7.6279
Å
晶胞参数 c
9.2860
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Ag2SnCl9
Cs
3.00 · 20.0%
Ag
2.00 · 13.3%
Sn
1.00 · 6.7%
Cl
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.0370
eV/atom
形成能
-1.6201
eV/atom
校正后总能量
-47.8612
eV
原始总能量
-47.8612
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0794
eV
费米能级态密度
3.2085
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_93_spg164

分解产物

CsAgCl2 Cs2SnCl6 AgCl

计算时间

2022-07-01 01:57:20.138060

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: agm004677693).

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 agm004677693
data_agm004677693
_cell_length_a     7.62792
_cell_length_b     7.62792
_cell_length_c     9.28597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       467.91890
_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
  Cs1 Cs 0.33333 0.66667 0.69812 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.30188 1.00000
  Ag1 Ag 0.33333 0.66667 0.14941 1.00000
  Ag2 Ag 0.66667 0.33333 0.85059 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.84438 0.15562 0.65477 1.00000
  Cl2 Cl 0.84438 0.68875 0.65477 1.00000
  Cl3 Cl 0.31125 0.15562 0.65477 1.00000
  Cl4 Cl 0.68875 0.84438 0.34523 1.00000
  Cl5 Cl 0.15562 0.31125 0.34523 1.00000
  Cl6 Cl 0.15562 0.84438 0.34523 1.00000
  Cl7 Cl 0.50000 0.00000 0.00000 1.00000
  Cl8 Cl 0.00000 0.50000 0.00000 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
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