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Sn2Hg5Pb12

Alexandria ALEX

Alex-ID: agm005646296 · 空间群: C2/m (#12)

基础信息

化学式
Sn2Hg5Pb12
Alex-ID
agm005646296
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
576.65
ų
晶胞参数 a
6.2093
Å
晶胞参数 b
10.2774
Å
晶胞参数 c
10.2774
Å
α 角
65.08
°
β 角
78.07
°
γ 角
78.07
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2Hg5Pb12
Sn
2.00 · 10.5%
Hg
5.00 · 26.3%
Pb
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0691
eV/atom
形成能
0.0691
eV/atom
校正后总能量
-52.9974
eV
原始总能量
-52.9974
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
9.2512
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_46_spg12

分解产物

Sn Hg Pb

计算时间

2023-06-26 09:08:43.437025

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: agm005646296).

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 agm005646296
data_agm005646296
_cell_length_a     6.20932
_cell_length_b     10.27738
_cell_length_c     10.27738
_cell_angle_alpha  65.08220
_cell_angle_beta   78.07275
_cell_angle_gamma  78.07270
_cell_volume       576.65321
_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 1.00000 0.25827 0.74173 1.00000
  Sn2 Sn 0.00000 0.74173 0.25827 1.00000
  Hg1 Hg 0.48291 0.21666 0.21666 1.00000
  Hg2 Hg 0.86235 0.32926 0.32926 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.13765 0.67074 0.67074 1.00000
  Hg5 Hg 0.51709 0.78334 0.78334 1.00000
  Pb1 Pb 0.00330 0.89815 0.89815 1.00000
  Pb2 Pb 0.19891 0.53497 0.07155 1.00000
  Pb3 Pb 0.19891 0.07155 0.53497 1.00000
  Pb4 Pb 0.61866 0.65554 0.14427 1.00000
  Pb5 Pb 0.61866 0.14427 0.65554 1.00000
  Pb6 Pb 0.29582 0.43944 0.43944 1.00000
  Pb7 Pb 0.70418 0.56056 0.56056 1.00000
  Pb8 Pb 0.38134 0.34446 0.85573 1.00000
  Pb9 Pb 0.38134 0.85573 0.34446 1.00000
  Pb10 Pb 0.80109 0.46503 0.92845 1.00000
  Pb11 Pb 0.80109 0.92845 0.46503 1.00000
  Pb12 Pb 0.99670 0.10185 0.10185 1.00000
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