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Ce2Y3Co4

Alexandria ALEX

Alex-ID: agm005659405 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Y3Co4
Alex-ID
agm005659405
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
184.83
ų
晶胞参数 a
4.0218
Å
晶胞参数 b
5.7673
Å
晶胞参数 c
8.6621
Å
α 角
100.33
°
β 角
90.00
°
γ 角
110.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Y3Co4
Ce
2.00 · 22.2%
Y
3.00 · 33.3%
Co
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-0.1897
eV/atom
校正后总能量
-61.4598
eV
原始总能量
-61.4598
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
10.5469
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_361_spg12

分解产物

Ce2Co3 Ce(YCo)3 Ce(YCo)2

计算时间

2023-06-26 22:31:37.356804

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: agm005659405).

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 agm005659405
data_agm005659405
_cell_length_a     4.02179
_cell_length_b     5.76729
_cell_length_c     8.66209
_cell_angle_alpha  100.32584
_cell_angle_beta   90.00002
_cell_angle_gamma  110.40617
_cell_volume       184.83113
_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 0.31947 0.63893 0.21986 1.00000
  Ce2 Ce 0.68053 0.36107 0.78014 1.00000
  Y1 Y 0.37921 0.75842 0.61624 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.62079 0.24158 0.38376 1.00000
  Co1 Co 0.71558 0.43116 0.08799 1.00000
  Co2 Co 0.08782 0.17564 0.62627 1.00000
  Co3 Co 0.91218 0.82436 0.37373 1.00000
  Co4 Co 0.28442 0.56884 0.91201 1.00000
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