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LiCu3Si2

Alexandria ALEX

Alex-ID: agm005669649 · 空间群: Immm (#71)

基础信息

化学式
LiCu3Si2
Alex-ID
agm005669649
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
163.38
ų
晶胞参数 a
3.9923
Å
晶胞参数 b
7.0570
Å
晶胞参数 c
7.0559
Å
α 角
60.44
°
β 角
73.57
°
γ 角
73.57
°

组成

元素组成(原子分数)
组成信息
化学式
LiCu3Si2
Li
2.00 · 16.7%
Cu
6.00 · 50.0%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0734
eV/atom
形成能
-0.0625
eV/atom
校正后总能量
-51.2299
eV
原始总能量
-51.2299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
3.9795
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_848_spg71

分解产物

Cu15Si4 LiCu2Si Si

计算时间

2023-08-22 12:09:24.597511

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: agm005669649).

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 agm005669649
data_agm005669649
_cell_length_a     3.99232
_cell_length_b     7.05697
_cell_length_c     7.05587
_cell_angle_alpha  60.43731
_cell_angle_beta   73.56620
_cell_angle_gamma  73.56881
_cell_volume       163.38255
_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 0.87346 0.12637 0.12672 1.00000
  Li2 Li 0.12654 0.87363 0.87328 1.00000
  Cu1 Cu 0.31648 0.48930 0.87774 1.00000
  Cu2 Cu 0.99991 0.32890 0.67127 1.00000
  Cu3 Cu 0.68348 0.12220 0.51083 1.00000
  Cu4 Cu 0.31652 0.87780 0.48917 1.00000
  Cu5 Cu 0.00009 0.67110 0.32873 1.00000
  Cu6 Cu 0.68352 0.51070 0.12226 1.00000
  Si1 Si 0.49995 0.16003 0.84007 1.00000
  Si2 Si 0.50005 0.83997 0.15993 1.00000
  Si3 Si 0.80624 0.69383 0.69369 1.00000
  Si4 Si 0.19376 0.30617 0.30631 1.00000
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