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Pm5Sn6Pb

Alexandria ALEX

Alex-ID: agm003676367 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Sn6Pb
Alex-ID
agm003676367
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
371.63
ų
晶胞参数 a
8.3327
Å
晶胞参数 b
8.4407
Å
晶胞参数 c
6.8197
Å
α 角
51.77
°
β 角
84.15
°
γ 角
80.53
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Sn6Pb
Pm
5.00 · 41.7%
Sn
6.00 · 50.0%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2422
eV/atom
形成能
-0.4461
eV/atom
校正后总能量
-56.8322
eV
原始总能量
-56.8322
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
8.0174
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_57_spg12

分解产物

PmPb3 PmSn PmSn2

计算时间

2022-04-10 03:30:17.661450

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: agm003676367).

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 agm003676367
data_agm003676367
_cell_length_a     8.33270
_cell_length_b     8.44071
_cell_length_c     6.81967
_cell_angle_alpha  51.76779
_cell_angle_beta   84.15366
_cell_angle_gamma  80.52616
_cell_volume       371.63339
_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
  Pm1 Pm 0.50000 0.16134 0.67733 1.00000
  Pm2 Pm 1.00000 0.31927 0.36145 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.68073 0.63855 1.00000
  Pm5 Pm 0.50000 0.83866 0.32267 1.00000
  Sn1 Sn 0.74398 0.08490 0.34033 1.00000
  Sn2 Sn 0.25602 0.57477 0.34033 1.00000
  Sn3 Sn 0.24636 0.25824 1.00000 1.00000
  Sn4 Sn 0.75364 0.74176 0.00000 1.00000
  Sn5 Sn 0.74398 0.42523 0.65967 1.00000
  Sn6 Sn 0.25602 0.91510 0.65967 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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