AlSnSCl3

Alexandria ALEX

Alex-ID: agm080358017 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

AlSnSCl3

Alex-ID

agm080358017

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

883.47

Å³

晶胞参数 a

10.4698

晶胞参数 b

10.4698

晶胞参数 c

10.4698

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

AlSnSCl3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0393

eV/atom

形成能

-1.5386

eV/atom

校正后总能量

-99.4756

原始总能量

-96.8218

电子结构

间接带隙

2.6076

直接带隙

2.6223

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_1371_spg197

分解产物

Al2SnSCl6 SnS

计算时间

2025-02-22 16:28:26

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: agm080358017).

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 agm080358017
data_agm080358017
_cell_length_a     10.46978
_cell_length_b     10.46978
_cell_length_c     10.46978
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       883.46904
_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
  Al1 Al 0.00000 0.00000 0.57056 1.00000
  Al2 Al 0.42944 0.42944 0.42944 1.00000
  Al3 Al 0.00000 0.57056 0.00000 1.00000
  Al4 Al 0.57056 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.24497 1.00000
  Sn2 Sn 0.75503 0.75503 0.75503 1.00000
  Sn3 Sn 0.00000 0.24497 0.00000 1.00000
  Sn4 Sn 0.24497 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.79160 1.00000
  S2 S 0.20840 0.20840 0.20840 1.00000
  S3 S 0.00000 0.79160 0.00000 1.00000
  S4 S 0.79160 0.00000 0.00000 1.00000
  Cl1 Cl 0.42191 0.97164 0.78194 1.00000
  Cl2 Cl 0.18970 0.63997 0.21806 1.00000
  Cl3 Cl 0.57809 0.36003 0.54973 1.00000
  Cl4 Cl 0.81030 0.02836 0.45027 1.00000
  Cl5 Cl 0.02836 0.45027 0.81030 1.00000
  Cl6 Cl 0.36003 0.54973 0.57809 1.00000
  Cl7 Cl 0.63997 0.21806 0.18970 1.00000
  Cl8 Cl 0.97164 0.78194 0.42191 1.00000
  Cl9 Cl 0.54973 0.57809 0.36003 1.00000
  Cl10 Cl 0.45027 0.81030 0.02836 1.00000
  Cl11 Cl 0.78194 0.42191 0.97164 1.00000
  Cl12 Cl 0.21806 0.18970 0.63997 1.00000

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