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Sn2Bi5Pb12

Alexandria ALEX

Alex-ID: agm003369892 · 空间群: C2/m (#12)

基础信息

化学式
Sn2Bi5Pb12
Alex-ID
agm003369892
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
609.75
ų
晶胞参数 a
10.9853
Å
晶胞参数 b
9.7074
Å
晶胞参数 c
6.9708
Å
α 角
94.80
°
β 角
90.00
°
γ 角
124.46
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2Bi5Pb12
Sn
2.00 · 10.5%
Bi
5.00 · 26.3%
Pb
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
0.0594
eV/atom
校正后总能量
-70.7812
eV
原始总能量
-70.7812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.2945
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_32_spg12

分解产物

Sn Bi Pb

计算时间

2022-02-08 14:01:58.546162

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: agm003369892).

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 agm003369892
data_agm003369892
_cell_length_a     10.98528
_cell_length_b     9.70738
_cell_length_c     6.97077
_cell_angle_alpha  94.79706
_cell_angle_beta   90.00000
_cell_angle_gamma  124.45931
_cell_volume       609.75362
_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 0.75011 0.00000 1.00000 1.00000
  Sn2 Sn 0.24989 1.00000 0.00000 1.00000
  Bi1 Bi 0.21253 0.42506 0.49383 1.00000
  Bi2 Bi 0.32668 0.65336 0.11474 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.67332 0.34664 0.88526 1.00000
  Bi5 Bi 0.78747 0.57494 0.50617 1.00000
  Pb1 Pb 0.89045 0.78089 0.05809 1.00000
  Pb2 Pb 0.07176 0.60706 0.79791 1.00000
  Pb3 Pb 0.53530 0.60706 0.79791 1.00000
  Pb4 Pb 0.16459 0.80215 0.38597 1.00000
  Pb5 Pb 0.63756 0.80215 0.38597 1.00000
  Pb6 Pb 0.45528 0.91057 0.73051 1.00000
  Pb7 Pb 0.54472 0.08943 0.26949 1.00000
  Pb8 Pb 0.83541 0.19785 0.61403 1.00000
  Pb9 Pb 0.36244 0.19785 0.61403 1.00000
  Pb10 Pb 0.92824 0.39294 0.20209 1.00000
  Pb11 Pb 0.46470 0.39294 0.20209 1.00000
  Pb12 Pb 0.10955 0.21911 0.94191 1.00000
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