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Ce2Cu6Ni

Alexandria ALEX

Alex-ID: agm005752646 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Cu6Ni
Alex-ID
agm005752646
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
143.11
ų
晶胞参数 a
5.9231
Å
晶胞参数 b
5.1257
Å
晶胞参数 c
5.8609
Å
α 角
82.01
°
β 角
90.00
°
γ 角
125.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Cu6Ni
Ce
2.00 · 22.2%
Cu
6.00 · 66.7%
Ni
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-0.0690
eV/atom
校正后总能量
-43.2319
eV
原始总能量
-43.2319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
11.0644
总磁矩
1.0607
μB

其他信息

原型 ID

AB2C6_2199_spg12

分解产物

CeCu6 CeNi

计算时间

2023-07-08 23:14:58.574061

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: agm005752646).

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 agm005752646
data_agm005752646
_cell_length_a     5.92313
_cell_length_b     5.12568
_cell_length_c     5.86087
_cell_angle_alpha  82.00897
_cell_angle_beta   90.00000
_cell_angle_gamma  125.29518
_cell_volume       143.10716
_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
  Ce1 Ce 0.68531 0.37061 0.13751 1.00000
  Ce2 Ce 0.31469 0.62939 0.86249 1.00000
  Cu1 Cu 0.81612 0.21088 0.64806 1.00000
  Cu2 Cu 0.87064 0.74129 0.65648 1.00000
  Cu3 Cu 0.39476 0.21088 0.64806 1.00000
  Cu4 Cu 0.18388 0.78912 0.35194 1.00000
  Cu5 Cu 0.12936 0.25871 0.34352 1.00000
  Cu6 Cu 0.60524 0.78912 0.35194 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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