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Li8Al3Si5

Alexandria ALEX

Alex-ID: agm005281883 · 空间群: P-43m (#215)

Alexandria Database API

基础信息

化学式
Li8Al3Si5
Alex-ID
agm005281883
元素数
3
位点数
16
空间群
P-43m (#215)
晶系
cubic
体积
244.12
ų
晶胞参数 a
6.2498
Å
晶胞参数 b
6.2498
Å
晶胞参数 c
6.2498
Å
α 角
90.00
°
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
Li8Al3Si5
Li
8.00 · 50.0%
Al
3.00 · 18.8%
Si
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.2113
eV/atom
形成能
-0.0281
eV/atom
校正后总能量
-54.1117
eV
原始总能量
-54.1117
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
9.4377
总磁矩
0.0001
μB

其他信息

原型 ID

A3B5C8_12_spg89

分解产物

Li5Si2 LiAlSi

计算时间

2023-05-07 04:33:01.275139

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: agm005281883).

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 agm005281883
data_agm005281883
_cell_length_a     6.24981
_cell_length_b     6.24981
_cell_length_c     6.24981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.11874
_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 0.25470 0.74530 0.25470 1.00000
  Li2 Li 0.74530 0.25470 0.25470 1.00000
  Li3 Li 0.25470 0.25470 0.74530 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Li5 Li 0.00000 0.50000 0.50000 1.00000
  Li6 Li 0.74530 0.74530 0.74530 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.24664 0.24664 0.24664 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.75336 0.24664 0.75336 1.00000
  Si4 Si 0.75336 0.75336 0.24664 1.00000
  Si5 Si 0.24664 0.75336 0.75336 1.00000
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