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Cu3Ni4

Alexandria ALEX

Alex-ID: agm010159451 · 空间群: Cm (#8)

基础信息

化学式
Cu3Ni4
Alex-ID
agm010159451
元素数
2
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
78.75
ų
晶胞参数 a
5.6473
Å
晶胞参数 b
5.6473
Å
晶胞参数 c
6.1653
Å
α 角
68.33
°
β 角
111.67
°
γ 角
154.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3Ni4
Cu
3.00 · 42.9%
Ni
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0522
eV/atom
形成能
0.0522
eV/atom
校正后总能量
-35.2497
eV
原始总能量
-35.2496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
8.1868
总磁矩
1.4097
μB

其他信息

原型 ID

A3B4_15_spg8

分解产物

Ni Cu

计算时间

2025-05-25 21:38:05

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: agm010159451).

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 agm010159451
data_agm010159451
_cell_length_a     5.64731
_cell_length_b     5.64731
_cell_length_c     6.16531
_cell_angle_alpha  68.32543
_cell_angle_beta   111.67457
_cell_angle_gamma  154.35618
_cell_volume       78.75365
_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
  Cu1 Cu 0.00143 0.99857 0.99990 1.00000
  Cu2 Cu 0.28421 0.71579 0.85841 1.00000
  Cu3 Cu 0.85677 0.14323 0.57057 1.00000
  Ni1 Ni 0.57234 0.42766 0.71109 1.00000
  Ni2 Ni 0.13964 0.86036 0.42624 1.00000
  Ni3 Ni 0.42853 0.57147 0.28695 1.00000
  Ni4 Ni 0.71558 0.28442 0.14685 1.00000
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