导航

HEAS Data Platform · 材料科学计算数据库

Li12Cd2Ag

Alexandria ALEX

Alex-ID: agm005777554 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式
Li12Cd2Ag
Alex-ID
agm005777554
元素数
3
位点数
30
空间群
P4/nbm (#125)
晶系
tetragonal
体积
600.02
ų
晶胞参数 a
5.5184
Å
晶胞参数 b
5.5184
Å
晶胞参数 c
19.7035
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
Li12Cd2Ag
Li
24.00 · 80.0%
Cd
4.00 · 13.3%
Ag
2.00 · 6.7%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
0.0346
eV/atom
校正后总能量
-54.2907
eV
原始总能量
-54.2907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0466
eV
费米能级态密度
12.3146
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_68_spg125

分解产物

Li4Cd Li7Cd Li3Ag

计算时间

2023-07-17 06:37:09.341191

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: agm005777554).

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 agm005777554
data_agm005777554
_cell_length_a     5.51836
_cell_length_b     5.51836
_cell_length_c     19.70348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.01556
_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 0.50000 0.50000 0.78939 1.00000
  Li2 Li 0.00000 0.00000 0.78939 1.00000
  Li3 Li 0.74995 0.75005 0.90609 1.00000
  Li4 Li 0.24995 0.74995 0.90609 1.00000
  Li5 Li 0.00000 0.00000 0.33926 1.00000
  Li6 Li 0.25005 0.75005 0.09391 1.00000
  Li7 Li 0.82136 0.32136 0.56290 1.00000
  Li8 Li 0.50000 0.50000 0.33926 1.00000
  Li9 Li 0.25005 0.24995 0.90609 1.00000
  Li10 Li 0.75005 0.74995 0.09391 1.00000
  Li11 Li 0.32136 0.17864 0.56290 1.00000
  Li12 Li 0.67864 0.17864 0.43710 1.00000
  Li13 Li 0.00000 0.00000 0.66074 1.00000
  Li14 Li 0.17864 0.32136 0.43710 1.00000
  Li15 Li 0.24995 0.25005 0.09391 1.00000
  Li16 Li 0.82136 0.67864 0.43710 1.00000
  Li17 Li 0.67864 0.82136 0.56290 1.00000
  Li18 Li 0.00000 0.00000 0.21061 1.00000
  Li19 Li 0.17864 0.67864 0.56290 1.00000
  Li20 Li 0.50000 0.50000 0.66074 1.00000
  Li21 Li 0.75005 0.25005 0.90609 1.00000
  Li22 Li 0.50000 0.50000 0.21061 1.00000
  Li23 Li 0.32136 0.82136 0.43710 1.00000
  Li24 Li 0.74995 0.24995 0.09391 1.00000
  Cd1 Cd 0.50000 0.00000 0.28990 1.00000
  Cd2 Cd 0.00000 0.50000 0.28990 1.00000
  Cd3 Cd 0.00000 0.50000 0.71010 1.00000
  Cd4 Cd 0.50000 0.00000 0.71010 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
获取直接链接