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CeCo2Ni

Alexandria ALEX

Alex-ID: agm005778734 · 空间群: R-3m (#166)

基础信息

化学式
CeCo2Ni
Alex-ID
agm005778734
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
173.06
ų
晶胞参数 a
4.9060
Å
晶胞参数 b
4.9060
Å
晶胞参数 c
8.7722
Å
α 角
73.76
°
β 角
73.76
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeCo2Ni
Ce
3.00 · 25.0%
Co
6.00 · 50.0%
Ni
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.2462
eV/atom
校正后总能量
-80.8508
eV
原始总能量
-80.8508
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
12.8597
总磁矩
3.8459
μB

其他信息

原型 ID

ABC2_281_spg166

分解产物

Ce2Ni7 CeCo2 Co

计算时间

2023-07-11 22:18:01.689247

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: agm005778734).

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 agm005778734
data_agm005778734
_cell_length_a     4.90601
_cell_length_b     4.90601
_cell_length_c     8.77223
_cell_angle_alpha  73.76166
_cell_angle_beta   73.76167
_cell_angle_gamma  60.00001
_cell_volume       173.05649
_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 0.86343 0.86343 0.40971 1.00000
  Ce2 Ce 0.13657 0.13657 0.59029 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.41807 0.41807 0.24440 1.00000
  Co2 Co 0.91946 0.41807 0.24440 1.00000
  Co3 Co 0.41807 0.91946 0.24440 1.00000
  Co4 Co 0.58193 0.58193 0.75560 1.00000
  Co5 Co 0.58193 0.08054 0.75560 1.00000
  Co6 Co 0.08054 0.58193 0.75560 1.00000
  Ni1 Ni 0.66659 0.66659 0.00024 1.00000
  Ni2 Ni 0.33341 0.33341 0.99976 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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