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Al7Co2Ni3

Alexandria ALEX

Alex-ID: agm025249477 · 空间群: C2/m (#12)

基础信息

化学式
Al7Co2Ni3
Alex-ID
agm025249477
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
150.04
ų
晶胞参数 a
6.4951
Å
晶胞参数 b
6.4951
Å
晶胞参数 c
7.2117
Å
α 角
57.37
°
β 角
122.63
°
γ 角
143.18
°

组成

元素组成(原子分数)
组成信息
化学式
Al7Co2Ni3
Al
7.00 · 58.3%
Co
2.00 · 16.7%
Ni
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1049
eV/atom
形成能
-0.4872
eV/atom
校正后总能量
-63.6647
eV
原始总能量
-63.6647
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
6.8683
总磁矩
0.0006
μB

其他信息

原型 ID

A2B3C7_276_spg2

分解产物

Al4CoNi2 Al5Co2 AlCo

计算时间

2025-05-15 09:42:32

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: agm025249477).

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 agm025249477
data_agm025249477
_cell_length_a     6.49510
_cell_length_b     6.49510
_cell_length_c     7.21171
_cell_angle_alpha  57.37158
_cell_angle_beta   122.62842
_cell_angle_gamma  143.17723
_cell_volume       150.03715
_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 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.09284 0.90716 0.27727 1.00000
  Al3 Al 0.75899 0.24101 0.25804 1.00000
  Al4 Al 0.41293 0.58707 0.25906 1.00000
  Al5 Al 0.90716 0.09284 0.72273 1.00000
  Al6 Al 0.58707 0.41293 0.74094 1.00000
  Al7 Al 0.24101 0.75899 0.74196 1.00000
  Co1 Co 0.33426 0.66574 0.50577 1.00000
  Co2 Co 0.66574 0.33426 0.49423 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.15932 0.84068 0.00576 1.00000
  Ni3 Ni 0.84068 0.15932 0.99424 1.00000
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