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In10SnHg6

Alexandria ALEX

Alex-ID: agm006093005 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
In10SnHg6
Alex-ID
agm006093005
元素数
3
位点数
17
空间群
P-31m (#162)
晶系
trigonal
体积
466.33
ų
晶胞参数 a
6.0750
Å
晶胞参数 b
9.4147
Å
晶胞参数 c
9.4147
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
In10SnHg6
In
10.00 · 58.8%
Sn
1.00 · 5.9%
Hg
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
0.0756
eV/atom
校正后总能量
-32.5803
eV
原始总能量
-32.5803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
9.0204
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C10_23_spg162

分解产物

In Sn Hg

计算时间

2023-08-07 12:45:28.315687

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: agm006093005).

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 agm006093005
data_agm006093005
_cell_length_a     6.07498
_cell_length_b     9.41473
_cell_length_c     9.41474
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       466.32785
_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 0.76970 0.71668 0.71668 1.00000
  In2 In 0.76970 0.00000 0.28332 1.00000
  In3 In 0.76970 0.28332 0.00000 1.00000
  In4 In 0.23030 0.28332 0.28332 1.00000
  In5 In 0.23030 1.00000 0.71668 1.00000
  In6 In 0.23030 0.71668 1.00000 1.00000
  In7 In 0.50000 0.33333 0.66667 1.00000
  In8 In 0.50000 0.66667 0.33333 1.00000
  In9 In 0.00000 0.66667 0.33333 1.00000
  In10 In 0.00000 0.33333 0.66667 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.73516 0.37366 0.37366 1.00000
  Hg2 Hg 0.73516 0.00000 0.62634 1.00000
  Hg3 Hg 0.73516 0.62634 1.00000 1.00000
  Hg4 Hg 0.26484 0.62634 0.62634 1.00000
  Hg5 Hg 0.26484 1.00000 0.37366 1.00000
  Hg6 Hg 0.26484 0.37366 0.00000 1.00000
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