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Li3Sn2Pd

Alexandria ALEX

Alex-ID: agm005809840 · 空间群: I4_1/amd (#141)

基础信息

化学式
Li3Sn2Pd
Alex-ID
agm005809840
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
212.20
ų
晶胞参数 a
4.1509
Å
晶胞参数 b
4.1509
Å
晶胞参数 c
12.6722
Å
α 角
99.58
°
β 角
99.58
°
γ 角
90.08
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Sn2Pd
Li
6.00 · 50.0%
Sn
4.00 · 33.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0556
eV/atom
形成能
-0.4461
eV/atom
校正后总能量
-43.2331
eV
原始总能量
-43.2330
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
4.1106
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1413_spg141

分解产物

Li2SnPd LiSn

计算时间

2023-08-22 09:27:50.048482

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: agm005809840).

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 agm005809840
data_agm005809840
_cell_length_a     4.15086
_cell_length_b     4.15086
_cell_length_c     12.67221
_cell_angle_alpha  99.57546
_cell_angle_beta   99.57546
_cell_angle_gamma  90.07580
_cell_volume       212.20113
_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 0.95646 0.20758 0.41246 1.00000
  Li2 Li 0.29242 0.54354 0.08754 1.00000
  Li3 Li 0.04354 0.79242 0.58754 1.00000
  Li4 Li 0.70758 0.45646 0.91246 1.00000
  Li5 Li 0.12638 0.37362 0.75000 1.00000
  Li6 Li 0.87362 0.62638 0.25000 1.00000
  Sn1 Sn 0.20355 0.95097 0.90249 1.00000
  Sn2 Sn 0.54903 0.29645 0.59751 1.00000
  Sn3 Sn 0.79645 0.04903 0.09751 1.00000
  Sn4 Sn 0.45097 0.70355 0.40249 1.00000
  Pd1 Pd 0.62539 0.87461 0.75000 1.00000
  Pd2 Pd 0.37461 0.12539 0.25000 1.00000
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