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In(SiCl4)2

Alexandria ALEX

Alex-ID: agm003523318 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
In(SiCl4)2
Alex-ID
agm003523318
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
416.50
ų
晶胞参数 a
10.7198
Å
晶胞参数 b
8.5083
Å
晶胞参数 c
8.5083
Å
α 角
70.70
°
β 角
47.86
°
γ 角
47.86
°

组成

元素组成（原子分数）
组成信息
化学式
In(SiCl4)2
In
1.00 · 9.1%
Si
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1815
eV/atom
形成能
-1.3889
eV/atom
校正后总能量
-38.9248
eV
原始总能量
-38.9248
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
0.9884
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_826_spg12

分解产物

SiCl4 Si InCl

计算时间

2022-03-17 18:35:18.307779

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: agm003523318).

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 agm003523318
data_agm003523318
_cell_length_a     10.71983
_cell_length_b     8.50832
_cell_length_c     8.50832
_cell_angle_alpha  70.69743
_cell_angle_beta   47.86182
_cell_angle_gamma  47.86182
_cell_volume       416.49676
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66696 0.93640 0.93640 1.00000
  Si2 Si 0.33304 0.06360 0.06360 1.00000
  Cl1 Cl 0.31651 0.15816 0.81916 1.00000
  Cl2 Cl 0.68349 0.18084 0.84184 1.00000
  Cl3 Cl 0.31654 0.68544 0.68544 1.00000
  Cl4 Cl 0.68346 0.31456 0.31456 1.00000
  Cl5 Cl 0.31651 0.81916 0.15816 1.00000
  Cl6 Cl 0.68349 0.84184 0.18084 1.00000
  Cl7 Cl 0.92225 0.67881 0.67881 1.00000
  Cl8 Cl 0.07775 0.32119 0.32119 1.00000
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