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Sn4Hg3Cl10

Alexandria ALEX

Alex-ID: agm008299466 · 空间群: P1 (#1)

基础信息

化学式
Sn4Hg3Cl10
Alex-ID
agm008299466
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
571.20
ų
晶胞参数 a
5.3053
Å
晶胞参数 b
7.6501
Å
晶胞参数 c
15.2363
Å
α 角
104.00
°
β 角
83.84
°
γ 角
107.71
°

组成

元素组成(原子分数)
组成信息
化学式
Sn4Hg3Cl10
Sn
4.00 · 23.5%
Hg
3.00 · 17.6%
Cl
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1220
eV/atom
形成能
-1.0616
eV/atom
校正后总能量
-47.6796
eV
原始总能量
-47.6796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0450
eV
费米能级态密度
1.9678
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C10_43_spg1

分解产物

HgCl Hg SnCl2

计算时间

2024-05-03 20:44:21.878188

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: agm008299466).

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 agm008299466
data_agm008299466
_cell_length_a     5.30529
_cell_length_b     7.65014
_cell_length_c     15.23627
_cell_angle_alpha  104.00217
_cell_angle_beta   83.84124
_cell_angle_gamma  107.70816
_cell_volume       571.19819
_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 0.85331 0.56371 0.85105 1.00000
  Sn2 Sn 0.18914 0.47504 0.12850 1.00000
  Sn3 Sn 0.48421 0.85218 0.37214 1.00000
  Sn4 Sn 0.66701 0.10058 0.64036 1.00000
  Hg1 Hg 0.09000 0.48283 0.58435 1.00000
  Hg2 Hg 0.08982 0.48726 0.39676 1.00000
  Hg3 Hg 0.61169 0.04176 0.02609 1.00000
  Cl1 Cl 0.26066 0.88631 0.69868 1.00000
  Cl2 Cl 0.83070 0.22899 0.84045 1.00000
  Cl3 Cl 0.51341 0.44739 0.72378 1.00000
  Cl4 Cl 0.85997 0.11212 0.32503 1.00000
  Cl5 Cl 0.57694 0.47392 0.21496 1.00000
  Cl6 Cl 0.27166 0.82671 0.19946 1.00000
  Cl7 Cl 0.74150 0.79419 0.49619 1.00000
  Cl8 Cl 0.38303 0.11774 0.50402 1.00000
  Cl9 Cl 0.46160 0.56781 0.97580 1.00000
  Cl10 Cl 0.11535 0.04145 0.02238 1.00000
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