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LiAl2

Alexandria ALEX

Alex-ID: agm005484635 · 空间群: I4_1/amd (#141)

基础信息

化学式
LiAl2
Alex-ID
agm005484635
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
102.87
ų
晶胞参数 a
13.0067
Å
晶胞参数 b
13.0067
Å
晶胞参数 c
13.0067
Å
α 角
167.51
°
β 角
167.51
°
γ 角
17.70
°

组成

元素组成(原子分数)
组成信息
化学式
LiAl2
Li
2.00 · 33.3%
Al
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1037
eV/atom
形成能
-0.0231
eV/atom
校正后总能量
-18.9484
eV
原始总能量
-18.9484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
2.8115
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1922_spg141

分解产物

LiAl LiAl19

计算时间

2023-03-21 10:03:03.413045

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: agm005484635).

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 agm005484635
data_agm005484635
_cell_length_a     13.00673
_cell_length_b     13.00673
_cell_length_c     13.00673
_cell_angle_alpha  167.51224
_cell_angle_beta   167.51224
_cell_angle_gamma  17.69567
_cell_volume       102.87486
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.57924 0.57924 0.00000 1.00000
  Al2 Al 0.17076 0.67076 0.50000 1.00000
  Al3 Al 0.42076 0.42076 0.00000 1.00000
  Al4 Al 0.32924 0.82924 0.50000 1.00000
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