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Zn2Cu6Ni

Alexandria ALEX

Alex-ID: agm005667222 · 空间群: C2/c (#15)

基础信息

化学式
Zn2Cu6Ni
Alex-ID
agm005667222
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
222.71
ų
晶胞参数 a
6.4037
Å
晶胞参数 b
6.6912
Å
晶胞参数 c
6.4037
Å
α 角
64.71
°
β 角
85.11
°
γ 角
64.71
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2Cu6Ni
Zn
4.00 · 22.2%
Cu
12.00 · 66.7%
Ni
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0998
eV/atom
形成能
0.0318
eV/atom
校正后总能量
-66.0280
eV
原始总能量
-66.0280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
8.4309
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_654_spg15

分解产物

Zn8Cu5 Cu ZnNi

计算时间

2023-07-08 22:58:56.434063

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: agm005667222).

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 agm005667222
data_agm005667222
_cell_length_a     6.40369
_cell_length_b     6.69116
_cell_length_c     6.40369
_cell_angle_alpha  64.70799
_cell_angle_beta   85.10971
_cell_angle_gamma  64.70798
_cell_volume       222.70943
_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
  Zn1 Zn 0.43810 0.92325 0.21081 1.00000
  Zn2 Zn 0.78919 0.57675 0.56190 1.00000
  Zn3 Zn 0.56190 0.07675 0.78919 1.00000
  Zn4 Zn 0.21081 0.42325 0.43810 1.00000
  Cu1 Cu 0.41820 0.53111 0.67836 1.00000
  Cu2 Cu 0.32164 0.96889 0.58180 1.00000
  Cu3 Cu 0.58180 0.46889 0.32164 1.00000
  Cu4 Cu 0.67836 0.03111 0.41820 1.00000
  Cu5 Cu 0.91511 0.13681 0.63714 1.00000
  Cu6 Cu 0.36286 0.36319 0.08489 1.00000
  Cu7 Cu 0.08489 0.86319 0.36286 1.00000
  Cu8 Cu 0.63714 0.63681 0.91511 1.00000
  Cu9 Cu 0.21257 0.80935 0.99912 1.00000
  Cu10 Cu 0.00088 0.69065 0.78743 1.00000
  Cu11 Cu 0.78743 0.19065 0.00088 1.00000
  Cu12 Cu 0.99912 0.30935 0.21257 1.00000
  Ni1 Ni 0.85377 0.75000 0.14623 1.00000
  Ni2 Ni 0.14623 0.25000 0.85377 1.00000
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