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Ce(Er3Co4)2

Alexandria ALEX

Alex-ID: agm072860652 · 空间群: R-3 (#148)

基础信息

化学式
Ce(Er3Co4)2
Alex-ID
agm072860652
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
285.75
ų
晶胞参数 a
7.0079
Å
晶胞参数 b
7.0079
Å
晶胞参数 c
7.0079
Å
α 角
107.11
°
β 角
107.11
°
γ 角
107.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(Er3Co4)2
Ce
1.00 · 6.7%
Er
6.00 · 40.0%
Co
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
-0.1115
eV/atom
校正后总能量
-91.9737
eV
原始总能量
-91.9737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
15.5580
总磁矩
4.1894
μB

其他信息

原型 ID

AB6C8_104_spg148

分解产物

Er3Co4 Ce2Co3 Ce(ErCo)2

计算时间

2024-10-05 19:58:27.084454

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: agm072860652).

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 agm072860652
data_agm072860652
_cell_length_a     7.00788
_cell_length_b     7.00788
_cell_length_c     7.00788
_cell_angle_alpha  107.11074
_cell_angle_beta   107.11074
_cell_angle_gamma  107.11074
_cell_volume       285.74895
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.65631 0.28191 0.16194 1.00000
  Er2 Er 0.16194 0.65631 0.28191 1.00000
  Er3 Er 0.28191 0.16194 0.65631 1.00000
  Er4 Er 0.34369 0.71809 0.83806 1.00000
  Er5 Er 0.83806 0.34369 0.71809 1.00000
  Er6 Er 0.71809 0.83806 0.34369 1.00000
  Co1 Co 0.35405 0.35405 0.35405 1.00000
  Co2 Co 0.64595 0.64595 0.64595 1.00000
  Co3 Co 0.32662 0.42411 0.04230 1.00000
  Co4 Co 0.04230 0.32662 0.42411 1.00000
  Co5 Co 0.42411 0.04230 0.32662 1.00000
  Co6 Co 0.67338 0.57589 0.95770 1.00000
  Co7 Co 0.95770 0.67338 0.57589 1.00000
  Co8 Co 0.57589 0.95770 0.67338 1.00000
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