Sn(BCl4)2

Alexandria ALEX

Alex-ID: agm005961919 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sn(BCl4)2

Alex-ID

agm005961919

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

676.33

Å³

晶胞参数 a

9.4590

晶胞参数 b

9.9974

晶胞参数 c

10.1713

α 角

56.11

β 角

62.29

γ 角

61.77

组成

元素组成（原子分数）

组成信息

化学式

Sn(BCl4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0429

eV/atom

形成能

-1.3704

eV/atom

校正后总能量

-84.9266

原始总能量

-84.9266

电子结构

间接带隙

3.8189

直接带隙

3.8867

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_974_spg15

分解产物

BCl3 SnCl2

计算时间

2023-09-25 01:20:52

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: agm005961919).

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 agm005961919
data_agm005961919
_cell_length_a     9.45897
_cell_length_b     9.99736
_cell_length_c     10.17132
_cell_angle_alpha  56.11376
_cell_angle_beta   62.29091
_cell_angle_gamma  61.76603
_cell_volume       676.32536
_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
  Sn1 Sn 0.03199 0.75000 0.25000 1.00000
  Sn2 Sn 0.96801 0.25000 0.75000 1.00000
  B1 B 0.85752 0.86619 0.93346 1.00000
  B2 B 0.34283 0.36619 0.43346 1.00000
  B3 B 0.65717 0.63381 0.56654 1.00000
  B4 B 0.14248 0.13381 0.06654 1.00000
  Cl1 Cl 0.46671 0.71994 0.51426 1.00000
  Cl2 Cl 0.09182 0.98251 0.29120 1.00000
  Cl3 Cl 0.78138 0.99488 0.05459 1.00000
  Cl4 Cl 0.26201 0.20020 0.48153 1.00000
  Cl5 Cl 0.21862 0.00512 0.94541 1.00000
  Cl6 Cl 0.94374 0.29980 0.01847 1.00000
  Cl7 Cl 0.73799 0.79980 0.51847 1.00000
  Cl8 Cl 0.16916 0.49488 0.55459 1.00000
  Cl9 Cl 0.05626 0.70020 0.98153 1.00000
  Cl10 Cl 0.70092 0.78006 0.98574 1.00000
  Cl11 Cl 0.63447 0.48251 0.79120 1.00000
  Cl12 Cl 0.36553 0.51749 0.20880 1.00000
  Cl13 Cl 0.29908 0.21994 0.01426 1.00000
  Cl14 Cl 0.83084 0.50512 0.44541 1.00000
  Cl15 Cl 0.53329 0.28006 0.48574 1.00000
  Cl16 Cl 0.90818 0.01749 0.70880 1.00000

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