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In8Sn6Hg

Alexandria ALEX

Alex-ID: agm006045166 · 空间群: R-3 (#148)

基础信息

化学式
In8Sn6Hg
Alex-ID
agm006045166
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
423.85
ų
晶胞参数 a
7.6664
Å
晶胞参数 b
7.6664
Å
晶胞参数 c
7.6665
Å
α 角
77.80
°
β 角
77.80
°
γ 角
77.80
°

组成

元素组成(原子分数)
组成信息
化学式
In8Sn6Hg
In
8.00 · 53.3%
Sn
6.00 · 40.0%
Hg
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0706
eV/atom
形成能
0.0706
eV/atom
校正后总能量
-45.4766
eV
原始总能量
-45.4766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.0860
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_66_spg148

分解产物

In Sn Hg

计算时间

2023-08-31 05:03:26.475113

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: agm006045166).

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 agm006045166
data_agm006045166
_cell_length_a     7.66641
_cell_length_b     7.66642
_cell_length_c     7.66645
_cell_angle_alpha  77.79545
_cell_angle_beta   77.79537
_cell_angle_gamma  77.79565
_cell_volume       423.84521
_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 0.15680 0.61590 0.92705 1.00000
  In2 In 0.07295 0.84320 0.38410 1.00000
  In3 In 0.38410 0.07295 0.84320 1.00000
  In4 In 0.77525 0.77525 0.77525 1.00000
  In5 In 0.22475 0.22475 0.22475 1.00000
  In6 In 0.61590 0.92705 0.15680 1.00000
  In7 In 0.92705 0.15680 0.61590 1.00000
  In8 In 0.84320 0.38410 0.07295 1.00000
  Sn1 Sn 0.19998 0.42303 0.58283 1.00000
  Sn2 Sn 0.41717 0.80002 0.57697 1.00000
  Sn3 Sn 0.57697 0.41717 0.80003 1.00000
  Sn4 Sn 0.42303 0.58283 0.19997 1.00000
  Sn5 Sn 0.58283 0.19998 0.42303 1.00000
  Sn6 Sn 0.80002 0.57697 0.41717 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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