AlCu5Ni2

Alexandria ALEX

Alex-ID: agm005491992 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

AlCu5Ni2

Alex-ID

agm005491992

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

94.89

Å³

晶胞参数 a

7.6018

晶胞参数 b

7.6018

晶胞参数 c

7.6018

α 角

152.28

β 角

152.28

γ 角

39.61

组成

元素组成（原子分数）

组成信息

化学式

AlCu5Ni2

1.00 · 12.5%

5.00 · 62.5%

2.00 · 25.0%

能量与稳定性

凸包上方能量

0.1502

eV/atom

形成能

-0.0446

eV/atom

校正后总能量

-36.4695

原始总能量

-36.4695

电子结构

间接带隙

0.0000

直接带隙

0.0214

费米能级态密度

5.0692

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_554_spg139

分解产物

Al5Ni11 Al3Ni5 Cu

计算时间

2023-03-18 08:24:04.459762

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: agm005491992).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005491992
data_agm005491992
_cell_length_a     7.60177
_cell_length_b     7.60177
_cell_length_c     7.60177
_cell_angle_alpha  152.27679
_cell_angle_beta   152.27679
_cell_angle_gamma  39.60923
_cell_volume       94.88956
_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 0.50000 0.00000 1.00000
  Cu2 Cu 0.12874 0.62874 0.50000 1.00000
  Cu3 Cu 0.62874 0.12874 0.50000 1.00000
  Cu4 Cu 0.87126 0.37126 0.50000 1.00000
  Cu5 Cu 0.37126 0.87126 0.50000 1.00000
  Ni1 Ni 0.25032 0.25032 0.00000 1.00000
  Ni2 Ni 0.74968 0.74968 0.00000 1.00000

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