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AlCu5Si2

Alexandria ALEX

Alex-ID: agm005492049 · 空间群: Immm (#71)

基础信息

化学式
AlCu5Si2
Alex-ID
agm005492049
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
111.53
ų
晶胞参数 a
5.8266
Å
晶胞参数 b
5.8266
Å
晶胞参数 c
5.8266
Å
α 角
142.80
°
β 角
105.20
°
γ 角
86.63
°

组成

元素组成(原子分数)
组成信息
化学式
AlCu5Si2
Al
1.00 · 12.5%
Cu
5.00 · 62.5%
Si
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1874
eV/atom
形成能
0.1058
eV/atom
校正后总能量
-34.5448
eV
原始总能量
-34.5448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0628
eV
费米能级态密度
2.9055
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_54_spg71

分解产物

AlCu3 Cu15Si4 Si

计算时间

2023-03-18 08:42:29.520309

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: agm005492049).

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 agm005492049
data_agm005492049
_cell_length_a     5.82660
_cell_length_b     5.82660
_cell_length_c     5.82660
_cell_angle_alpha  142.79949
_cell_angle_beta   105.20007
_cell_angle_gamma  86.63395
_cell_volume       111.52633
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.83447 0.65385 0.18062 1.00000
  Cu3 Cu 0.16553 0.34615 0.81938 1.00000
  Cu4 Cu 0.47323 0.65385 0.81938 1.00000
  Cu5 Cu 0.52677 0.34615 0.18062 1.00000
  Si1 Si 0.77899 0.27899 0.50000 1.00000
  Si2 Si 0.22101 0.72101 0.50000 1.00000
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