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Li5CdAg

Alexandria ALEX

Alex-ID: agm005759939 · 空间群: P4/mmm (#123)

基础信息

化学式
Li5CdAg
Alex-ID
agm005759939
元素数
3
位点数
7
空间群
P4/mmm (#123)
晶系
tetragonal
体积
135.44
ų
晶胞参数 a
4.4510
Å
晶胞参数 b
4.4510
Å
晶胞参数 c
6.8367
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Li5CdAg
Li
5.00 · 71.4%
Cd
1.00 · 14.3%
Ag
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0723
eV/atom
形成能
-0.1057
eV/atom
校正后总能量
-14.0837
eV
原始总能量
-14.0837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
2.6501
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_245_spg123

分解产物

Li2Cd Li3Ag

计算时间

2023-07-14 07:32:31.853294

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: agm005759939).

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 agm005759939
data_agm005759939
_cell_length_a     4.45098
_cell_length_b     4.45098
_cell_length_c     6.83669
_cell_angle_alpha  90.00068
_cell_angle_beta   90.00112
_cell_angle_gamma  89.99453
_cell_volume       135.44315
_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 0.49999 0.99999 0.22078 1.00000
  Li2 Li 0.99998 0.50000 0.22078 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00002 0.50000 0.77922 1.00000
  Li5 Li 0.50001 0.00001 0.77922 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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