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Li4CuSi

Alexandria ALEX

Alex-ID: agm005751683 · 空间群: Cmcm (#63)

基础信息

化学式
Li4CuSi
Alex-ID
agm005751683
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
161.21
ų
晶胞参数 a
4.3662
Å
晶胞参数 b
4.9048
Å
晶胞参数 c
7.9171
Å
α 角
71.96
°
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
Li4CuSi
Li
8.00 · 66.7%
Cu
2.00 · 16.7%
Si
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.1757
eV/atom
校正后总能量
-36.5853
eV
原始总能量
-36.5853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
2.8856
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1175_spg13

分解产物

Li17Si4 Li6Cu7 Li5(CuSi)2

计算时间

2023-07-28 22:23:17.518411

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: agm005751683).

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 agm005751683
data_agm005751683
_cell_length_a     4.36617
_cell_length_b     4.90480
_cell_length_c     7.91707
_cell_angle_alpha  71.95519
_cell_angle_beta   89.99966
_cell_angle_gamma  89.99888
_cell_volume       161.20638
_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 0.25011 0.78235 0.41579 1.00000
  Li2 Li 0.25000 0.95527 0.08379 1.00000
  Li3 Li 0.75011 0.69813 0.58421 1.00000
  Li4 Li 0.75000 0.53906 0.91621 1.00000
  Li5 Li 0.74989 0.21765 0.58421 1.00000
  Li6 Li 0.24989 0.30187 0.41579 1.00000
  Li7 Li 0.75000 0.04473 0.91621 1.00000
  Li8 Li 0.25000 0.46094 0.08379 1.00000
  Cu1 Cu 0.75000 0.11992 0.26016 1.00000
  Cu2 Cu 0.25000 0.88008 0.73984 1.00000
  Si1 Si 0.75000 0.62913 0.24175 1.00000
  Si2 Si 0.25000 0.37087 0.75825 1.00000
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