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Li4Sn2Pb

Alexandria ALEX

Alex-ID: agm096608624 · 空间群: Pm (#6)

基础信息

化学式
Li4Sn2Pb
Alex-ID
agm096608624
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
151.09
ų
晶胞参数 a
4.6850
Å
晶胞参数 b
6.4789
Å
晶胞参数 c
4.9782
Å
α 角
90.77
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Sn2Pb
Li
4.00 · 57.1%
Sn
2.00 · 28.6%
Pb
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1022
eV/atom
形成能
-0.2387
eV/atom
校正后总能量
-21.0401
eV
原始总能量
-21.0401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
2.2586
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6206_spg25

分解产物

Li2Sn Li3SnPb2 LiSn

计算时间

2025-04-10 21:37:41

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: agm096608624).

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 agm096608624
data_agm096608624
_cell_length_a     4.68497
_cell_length_b     6.47886
_cell_length_c     4.97818
_cell_angle_alpha  90.77281
_cell_angle_beta   90.00014
_cell_angle_gamma  89.99890
_cell_volume       151.09037
_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
  Li1 Li 0.49999 0.72486 0.13136 1.00000
  Li2 Li 0.00001 0.71278 0.53079 1.00000
  Li3 Li 0.00001 0.21170 0.52338 1.00000
  Li4 Li 0.50001 0.44914 0.61581 1.00000
  Sn1 Sn 0.99999 0.97621 0.02949 1.00000
  Sn2 Sn 0.50000 0.96946 0.63140 1.00000
  Pb1 Pb 1.00000 0.45586 0.03778 1.00000
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