导航

HEAS Data Platform · 材料科学计算数据库

In4Sn3Cl10

Alexandria ALEX

Alex-ID: agm008300544 · 空间群: P1 (#1)

基础信息

化学式
In4Sn3Cl10
Alex-ID
agm008300544
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
619.18
ų
晶胞参数 a
5.8184
Å
晶胞参数 b
5.7872
Å
晶胞参数 c
19.0253
Å
α 角
103.20
°
β 角
96.64
°
γ 角
86.64
°

组成

元素组成(原子分数)
组成信息
化学式
In4Sn3Cl10
In
4.00 · 23.5%
Sn
3.00 · 17.6%
Cl
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-1.2482
eV/atom
校正后总能量
-56.8450
eV
原始总能量
-56.8450
eV

电子结构

间接带隙
2.3555
eV
直接带隙
2.3555
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C10_3_spg139

分解产物

InSnCl3 InCl

计算时间

2024-05-11 05:33:38.625520

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: agm008300544).

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 agm008300544
data_agm008300544
_cell_length_a     5.81835
_cell_length_b     5.78721
_cell_length_c     19.02535
_cell_angle_alpha  103.19581
_cell_angle_beta   96.63742
_cell_angle_gamma  86.63813
_cell_volume       619.18192
_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
  In1 In 0.71995 0.59688 0.14067 1.00000
  In2 In 0.29400 0.34810 0.86237 1.00000
  In3 In 0.27390 0.27242 0.55849 1.00000
  In4 In 0.70224 0.74562 0.44593 1.00000
  Sn1 Sn 0.12966 0.27737 0.29985 1.00000
  Sn2 Sn 0.85200 0.72670 0.70381 1.00000
  Sn3 Sn 0.00775 0.00014 0.00142 1.00000
  Cl1 Cl 0.10972 0.67596 0.26037 1.00000
  Cl2 Cl 0.92849 0.10944 0.15195 1.00000
  Cl3 Cl 0.69813 0.31729 0.32844 1.00000
  Cl4 Cl 0.89078 0.32055 0.73762 1.00000
  Cl5 Cl 0.27979 0.70768 0.67223 1.00000
  Cl6 Cl 0.04546 0.89741 0.85177 1.00000
  Cl7 Cl 0.21405 0.55069 0.44299 1.00000
  Cl8 Cl 0.76356 0.46389 0.55814 1.00000
  Cl9 Cl 0.02171 0.47083 0.00596 1.00000
  Cl10 Cl 0.56880 0.01903 0.97800 1.00000
获取直接链接