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Li2(Cu2Ni)3

Alexandria ALEX

Alex-ID: agm005602349 · 空间群: C2/m (#12)

基础信息

化学式
Li2(Cu2Ni)3
Alex-ID
agm005602349
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
139.37
ų
晶胞参数 a
4.3243
Å
晶胞参数 b
4.3364
Å
晶胞参数 c
8.7223
Å
α 角
84.76
°
β 角
79.44
°
γ 角
60.09
°

组成

元素组成(原子分数)
组成信息
化学式
Li2(Cu2Ni)3
Li
2.00 · 18.2%
Cu
6.00 · 54.5%
Ni
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1020
eV/atom
形成能
0.0803
eV/atom
校正后总能量
-45.2552
eV
原始总能量
-45.2552
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
6.6367
总磁矩
0.2953
μB

其他信息

原型 ID

A2B3C6_250_spg12

分解产物

Li5Ni6 LiNi7 Cu

计算时间

2023-06-12 15:12:26.367799

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: agm005602349).

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 agm005602349
data_agm005602349
_cell_length_a     4.32432
_cell_length_b     4.33638
_cell_length_c     8.72225
_cell_angle_alpha  84.75512
_cell_angle_beta   79.43593
_cell_angle_gamma  60.09195
_cell_volume       139.37429
_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 0.16517 0.66966 0.50000 1.00000
  Li2 Li 0.83483 0.33034 0.50000 1.00000
  Cu1 Cu 0.42197 0.66836 0.75684 1.00000
  Cu2 Cu 0.75333 0.00000 0.75948 1.00000
  Cu3 Cu 0.09032 0.33164 0.75684 1.00000
  Cu4 Cu 0.24667 1.00000 0.24052 1.00000
  Cu5 Cu 0.57803 0.33164 0.24316 1.00000
  Cu6 Cu 0.90968 0.66836 0.24316 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.33278 0.33445 0.00000 1.00000
  Ni3 Ni 0.66722 0.66555 1.00000 1.00000
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