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Sn4Br3Cl4

Alexandria ALEX

Alex-ID: agm005705441 · 空间群: P-1 (#2)

基础信息

化学式
Sn4Br3Cl4
Alex-ID
agm005705441
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
410.32
ų
晶胞参数 a
8.5765
Å
晶胞参数 b
7.8946
Å
晶胞参数 c
7.6962
Å
α 角
127.02
°
β 角
80.89
°
γ 角
97.65
°

组成

元素组成(原子分数)
组成信息
化学式
Sn4Br3Cl4
Sn
4.00 · 36.4%
Br
3.00 · 27.3%
Cl
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1196
eV/atom
形成能
-0.9601
eV/atom
校正后总能量
-36.6069
eV
原始总能量
-36.6069
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
2.7131
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_151_spg2

分解产物

SnBr2 Sn SnCl2

计算时间

2023-06-29 21:38:05.022028

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: agm005705441).

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 agm005705441
data_agm005705441
_cell_length_a     8.57652
_cell_length_b     7.89461
_cell_length_c     7.69621
_cell_angle_alpha  127.02359
_cell_angle_beta   80.89280
_cell_angle_gamma  97.64993
_cell_volume       410.32023
_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 0.37238 0.29431 0.73597 1.00000
  Sn2 Sn 0.83681 0.35032 0.25481 1.00000
  Sn3 Sn 0.62762 0.70569 0.26403 1.00000
  Sn4 Sn 0.16319 0.64968 0.74519 1.00000
  Br1 Br 0.12044 0.25797 0.35669 1.00000
  Br2 Br 0.87956 0.74203 0.64331 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.36059 0.80591 0.51811 1.00000
  Cl2 Cl 0.63941 0.19409 0.48189 1.00000
  Cl3 Cl 0.47933 0.69780 0.97017 1.00000
  Cl4 Cl 0.52067 0.30220 0.02983 1.00000
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