导航

HEAS Data Platform · 材料科学计算数据库

Li5Al2Ag5

Alexandria ALEX

Alex-ID: agm005654537 · 空间群: C2/m (#12)

基础信息

化学式
Li5Al2Ag5
Alex-ID
agm005654537
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
192.88
ų
晶胞参数 a
4.5501
Å
晶胞参数 b
5.1816
Å
晶胞参数 c
10.2658
Å
α 角
62.53
°
β 角
77.19
°
γ 角
63.96
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Al2Ag5
Li
5.00 · 41.7%
Al
2.00 · 16.7%
Ag
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.1828
eV/atom
校正后总能量
-33.5104
eV
原始总能量
-33.5104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
3.7836
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_74_spg12

分解产物

Li2AlAg Li2AlAg3 LiAg

计算时间

2023-06-19 02:32:02.244871

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: agm005654537).

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 agm005654537
data_agm005654537
_cell_length_a     4.55013
_cell_length_b     5.18161
_cell_length_c     10.26577
_cell_angle_alpha  62.52939
_cell_angle_beta   77.19258
_cell_angle_gamma  63.95595
_cell_volume       192.88427
_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 0.50000 0.50000 1.00000
  Li2 Li 0.67457 0.65305 0.99780 1.00000
  Li3 Li 0.50506 0.74559 0.24429 1.00000
  Li4 Li 0.49494 0.25441 0.75571 1.00000
  Li5 Li 0.32543 0.34695 0.00220 1.00000
  Al1 Al 0.16469 0.92411 0.74649 1.00000
  Al2 Al 0.83531 0.07589 0.25351 1.00000
  Ag1 Ag 0.65678 0.18688 0.49959 1.00000
  Ag2 Ag 0.83274 0.58591 0.74857 1.00000
  Ag3 Ag 0.16726 0.41409 0.25143 1.00000
  Ag4 Ag 0.34322 0.81312 0.50041 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
获取直接链接