导航

HEAS Data Platform · 材料科学计算数据库

Li2Al4CoCu

Alexandria ALEX

Alex-ID: agm017404412 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Li2Al4CoCu
Alex-ID
agm017404412
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
104.45
ų
晶胞参数 a
4.1622
Å
晶胞参数 b
4.1622
Å
晶胞参数 c
6.0294
Å
α 角
90.00
°
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
Li2Al4CoCu
Li
2.00 · 25.0%
Al
4.00 · 50.0%
Co
1.00 · 12.5%
Cu
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-0.3187
eV/atom
校正后总能量
-32.6434
eV
原始总能量
-32.6434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.0166
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_54_spg6

分解产物

Li2Al2Cu Al5Co2 AlCo

计算时间

2025-07-01 04:09:29

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: agm017404412).

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 agm017404412
data_agm017404412
_cell_length_a     4.16217
_cell_length_b     4.16217
_cell_length_c     6.02939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.45097
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.73589 1.00000
  Al2 Al 0.50000 0.00000 0.26411 1.00000
  Al3 Al 0.00000 0.50000 0.26411 1.00000
  Al4 Al 0.00000 0.50000 0.73589 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
获取直接链接