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Si3Sn5Hg12

Alexandria ALEX

Alex-ID: agm001818436 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Si3Sn5Hg12
Alex-ID
agm001818436
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,292.78
ų
晶胞参数 a
14.3878
Å
晶胞参数 b
14.3878
Å
晶胞参数 c
14.3878
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Si3Sn5Hg12
Si
12.00 · 15.0%
Sn
20.00 · 25.0%
Hg
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.3286
eV/atom
形成能
0.3286
eV/atom
校正后总能量
-136.1725
eV
原始总能量
-136.1725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
39.3286
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Si Sn Hg

计算时间

2021-07-25 06:47:01.697097

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: agm001818436).

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 agm001818436
data_agm001818436
_cell_length_a     14.38781
_cell_length_b     14.38781
_cell_length_c     14.38781
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2292.77819
_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
  Si1 Si 0.75000 0.37500 0.12500 1.00000
  Si2 Si 0.87500 0.75000 0.12500 1.00000
  Si3 Si 0.37500 0.75000 0.62500 1.00000
  Si4 Si 0.25000 0.12500 0.37500 1.00000
  Si5 Si 0.87500 0.12500 0.25000 1.00000
  Si6 Si 0.37500 0.62500 0.25000 1.00000
  Si7 Si 0.62500 0.37500 0.75000 1.00000
  Si8 Si 0.12500 0.87500 0.75000 1.00000
  Si9 Si 0.75000 0.87500 0.62500 1.00000
  Si10 Si 0.62500 0.25000 0.37500 1.00000
  Si11 Si 0.12500 0.25000 0.87500 1.00000
  Si12 Si 0.25000 0.62500 0.87500 1.00000
  Sn1 Sn 0.12500 0.37500 0.25000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.37500 0.25000 0.12500 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.50000 0.00000 1.00000
  Sn7 Sn 0.12500 0.75000 0.37500 1.00000
  Sn8 Sn 0.75000 0.12500 0.87500 1.00000
  Sn9 Sn 0.75000 0.62500 0.37500 1.00000
  Sn10 Sn 0.37500 0.12500 0.75000 1.00000
  Sn11 Sn 0.62500 0.87500 0.25000 1.00000
  Sn12 Sn 0.50000 0.50000 0.50000 1.00000
  Sn13 Sn 0.50000 0.00000 0.00000 1.00000
  Sn14 Sn 0.00000 0.00000 0.50000 1.00000
  Sn15 Sn 0.25000 0.37500 0.62500 1.00000
  Sn16 Sn 0.25000 0.87500 0.12500 1.00000
  Sn17 Sn 0.00000 0.50000 0.50000 1.00000
  Sn18 Sn 0.87500 0.25000 0.62500 1.00000
  Sn19 Sn 0.62500 0.75000 0.87500 1.00000
  Sn20 Sn 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.74172 0.12974 0.06949 1.00000
  Hg2 Hg 0.32777 0.56949 0.43975 1.00000
  Hg3 Hg 0.93051 0.37026 0.25828 1.00000
  Hg4 Hg 0.56949 0.24172 0.12974 1.00000
  Hg5 Hg 0.61198 0.74172 0.67223 1.00000
  Hg6 Hg 0.93051 0.56025 0.17223 1.00000
  Hg7 Hg 0.32777 0.75828 0.38802 1.00000
  Hg8 Hg 0.06025 0.88802 0.12974 1.00000
  Hg9 Hg 0.56025 0.93051 0.67223 1.00000
  Hg10 Hg 0.74172 0.61198 0.17223 1.00000
  Hg11 Hg 0.75828 0.43051 0.37026 1.00000
  Hg12 Hg 0.82777 0.93975 0.06949 1.00000
  Hg13 Hg 0.12974 0.74172 0.56949 1.00000
  Hg14 Hg 0.37026 0.43975 0.11198 1.00000
  Hg15 Hg 0.11198 0.93975 0.37026 1.00000
  Hg16 Hg 0.38802 0.12974 0.56025 1.00000
  Hg17 Hg 0.11198 0.17223 0.24172 1.00000
  Hg18 Hg 0.43051 0.67223 0.06025 1.00000
  Hg19 Hg 0.82777 0.88802 0.25828 1.00000
  Hg20 Hg 0.12974 0.38802 0.06025 1.00000
  Hg21 Hg 0.37026 0.93051 0.75828 1.00000
  Hg22 Hg 0.56025 0.62974 0.38802 1.00000
  Hg23 Hg 0.93975 0.82777 0.56949 1.00000
  Hg24 Hg 0.75828 0.32777 0.88802 1.00000
  Hg25 Hg 0.43975 0.37026 0.61198 1.00000
  Hg26 Hg 0.06025 0.17223 0.43051 1.00000
  Hg27 Hg 0.24172 0.67223 0.11198 1.00000
  Hg28 Hg 0.17223 0.11198 0.74172 1.00000
  Hg29 Hg 0.62974 0.06949 0.24172 1.00000
  Hg30 Hg 0.87026 0.61198 0.93975 1.00000
  Hg31 Hg 0.56949 0.32777 0.93975 1.00000
  Hg32 Hg 0.61198 0.87026 0.43975 1.00000
  Hg33 Hg 0.88802 0.82777 0.75828 1.00000
  Hg34 Hg 0.88802 0.06025 0.62974 1.00000
  Hg35 Hg 0.87026 0.25828 0.43051 1.00000
  Hg36 Hg 0.17223 0.06025 0.93051 1.00000
  Hg37 Hg 0.62974 0.56025 0.88802 1.00000
  Hg38 Hg 0.43975 0.06949 0.32777 1.00000
  Hg39 Hg 0.25828 0.38802 0.82777 1.00000
  Hg40 Hg 0.24172 0.56949 0.62974 1.00000
  Hg41 Hg 0.93975 0.11198 0.87026 1.00000
  Hg42 Hg 0.67223 0.24172 0.61198 1.00000
  Hg43 Hg 0.43051 0.75828 0.87026 1.00000
  Hg44 Hg 0.06949 0.43975 0.82777 1.00000
  Hg45 Hg 0.38802 0.25828 0.32777 1.00000
  Hg46 Hg 0.06949 0.62974 0.74172 1.00000
  Hg47 Hg 0.67223 0.43051 0.56025 1.00000
  Hg48 Hg 0.25828 0.87026 0.93051 1.00000
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