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LiCd4Cu

Alexandria ALEX

Alex-ID: agm005854635 · 空间群: Immm (#71)

基础信息

化学式
LiCd4Cu
Alex-ID
agm005854635
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
241.69
ų
晶胞参数 a
5.1663
Å
晶胞参数 b
7.1711
Å
晶胞参数 c
7.8687
Å
α 角
117.11
°
β 角
108.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCd4Cu
Li
2.00 · 16.7%
Cd
8.00 · 66.7%
Cu
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-0.0456
eV/atom
校正后总能量
-20.0836
eV
原始总能量
-20.0836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0345
eV
费米能级态密度
2.7060
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1120_spg12

分解产物

LiCd3 Cu Cd

计算时间

2023-07-29 00:22:17.881277

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: agm005854635).

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 agm005854635
data_agm005854635
_cell_length_a     5.16631
_cell_length_b     7.17114
_cell_length_c     7.86870
_cell_angle_alpha  117.10836
_cell_angle_beta   108.91118
_cell_angle_gamma  89.99999
_cell_volume       241.68501
_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 0.19431 0.19633 0.39265 1.00000
  Li2 Li 0.80569 0.80367 0.60735 1.00000
  Cd1 Cd 0.81319 0.31549 0.63098 1.00000
  Cd2 Cd 0.62894 0.36212 0.25852 1.00000
  Cd3 Cd 0.00000 0.18857 0.00000 1.00000
  Cd4 Cd 0.37106 0.10361 0.74148 1.00000
  Cd5 Cd 0.18681 0.68451 0.36902 1.00000
  Cd6 Cd 0.37106 0.63788 0.74148 1.00000
  Cd7 Cd 1.00000 0.81143 1.00000 1.00000
  Cd8 Cd 0.62894 0.89639 0.25852 1.00000
  Cu1 Cu 0.73459 0.50027 0.00054 1.00000
  Cu2 Cu 0.26541 0.49973 0.99946 1.00000
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