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In4Sn3Hg4

Alexandria ALEX

Alex-ID: agm005693166 · 空间群: P-1 (#2)

基础信息

化学式
In4Sn3Hg4
Alex-ID
agm005693166
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
299.28
ų
晶胞参数 a
3.3681
Å
晶胞参数 b
4.8830
Å
晶胞参数 c
20.7176
Å
α 角
82.97
°
β 角
68.98
°
γ 角
70.22
°

组成

元素组成(原子分数)
组成信息
化学式
In4Sn3Hg4
In
4.00 · 36.4%
Sn
3.00 · 27.3%
Hg
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0673
eV/atom
形成能
0.0673
eV/atom
校正后总能量
-23.7905
eV
原始总能量
-23.7905
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
3.8596
总磁矩
-0.0002
μB

其他信息

原型 ID

A3B4C4_215_spg2

分解产物

In Sn Hg

计算时间

2023-07-02 00:14:57.989367

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: agm005693166).

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 agm005693166
data_agm005693166
_cell_length_a     3.36806
_cell_length_b     4.88302
_cell_length_c     20.71764
_cell_angle_alpha  82.96695
_cell_angle_beta   68.97862
_cell_angle_gamma  70.21536
_cell_volume       299.27809
_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 0.52065 0.54625 0.09496 1.00000
  In2 In 0.47913 0.45380 0.90512 1.00000
  In3 In 0.83435 0.82308 0.63361 1.00000
  In4 In 0.16574 0.17691 0.36635 1.00000
  Sn1 Sn 0.66244 0.62527 0.27138 1.00000
  Sn2 Sn 0.33764 0.37476 0.72859 1.00000
  Sn3 Sn 0.99984 0.00004 0.00006 1.00000
  Hg1 Hg 0.08120 0.08729 0.18360 1.00000
  Hg2 Hg 0.27728 0.27562 0.54470 1.00000
  Hg3 Hg 0.72290 0.72437 0.45519 1.00000
  Hg4 Hg 0.91870 0.91276 0.81643 1.00000
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