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LiAlSn

Alexandria ALEX

Alex-ID: agm003089028 · 空间群: P2/m (#10)

基础信息

化学式
LiAlSn
Alex-ID
agm003089028
元素数
3
位点数
6
空间群
P2/m (#10)
晶系
monoclinic
体积
117.97
ų
晶胞参数 a
7.6328
Å
晶胞参数 b
4.9508
Å
晶胞参数 c
3.1524
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.98
°

组成

元素组成(原子分数)
组成信息
化学式
LiAlSn
Li
2.00 · 33.3%
Sn
2.00 · 33.3%
Al
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0917
eV/atom
形成能
-0.1362
eV/atom
校正后总能量
-20.1415
eV
原始总能量
-20.1415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
2.6637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_234_spg11

分解产物

LiAl19 Sn LiSn

计算时间

2015-06-28 22:00:16

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: agm003089028).

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 agm003089028
data_agm003089028
_cell_length_a     7.63277
_cell_length_b     4.95079
_cell_length_c     3.15242
_cell_angle_alpha  90.00023
_cell_angle_beta   89.99967
_cell_angle_gamma  97.98067
_cell_volume       117.97071
_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 0.67893 0.24413 0.00001 1.00000
  Li2 Li 0.32107 0.75587 0.99999 1.00000
  Sn1 Sn 0.32932 0.25350 0.49999 1.00000
  Sn2 Sn 0.67068 0.74650 0.50001 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
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