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Sn4RhPb8

Alexandria ALEX

Alex-ID: agm097704499 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Sn4RhPb8
Alex-ID
agm097704499
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
382.23
ų
晶胞参数 a
5.3398
Å
晶胞参数 b
9.2387
Å
晶胞参数 c
8.8598
Å
α 角
118.55
°
β 角
89.94
°
γ 角
94.79
°

组成

元素组成（原子分数）
组成信息
化学式
Sn4RhPb8
Sn
4.00 · 30.8%
Rh
1.00 · 7.7%
Pb
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1232
eV/atom
形成能
0.0172
eV/atom
校正后总能量
-52.8057
eV
原始总能量
-52.8057
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
6.8886
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_543_spg12

分解产物

Sn4Rh Pb

计算时间

2025-06-18 08:51:26

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: agm097704499).

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 agm097704499
data_agm097704499
_cell_length_a     5.33982
_cell_length_b     9.23874
_cell_length_c     8.85983
_cell_angle_alpha  118.54570
_cell_angle_beta   89.94131
_cell_angle_gamma  94.79416
_cell_volume       382.22887
_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 0.99536 0.08378 0.04246 1.00000
  Sn2 Sn 0.89468 0.04615 0.52225 1.00000
  Sn3 Sn 0.07616 0.42530 0.98968 1.00000
  Sn4 Sn 0.07299 0.42379 0.43509 1.00000
  Rh1 Rh 0.49416 0.01052 0.00530 1.00000
  Pb1 Pb 0.38391 0.11109 0.34771 1.00000
  Pb2 Pb 0.38128 0.10959 0.76240 1.00000
  Pb3 Pb 0.25047 0.72949 0.36519 1.00000
  Pb4 Pb 0.22088 0.69245 0.84546 1.00000
  Pb5 Pb 0.59555 0.37923 0.18879 1.00000
  Pb6 Pb 0.67620 0.42218 0.71234 1.00000
  Pb7 Pb 0.72861 0.78278 0.12225 1.00000
  Pb8 Pb 0.72977 0.78365 0.66109 1.00000
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