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Ce2Y5Er4

Alexandria ALEX

Alex-ID: agm005676708 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Y5Er4
Alex-ID
agm005676708
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
348.49
ų
晶胞参数 a
3.4704
Å
晶胞参数 b
11.5433
Å
晶胞参数 c
8.8938
Å
α 角
94.10
°
β 角
101.26
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Y5Er4
Ce
2.00 · 18.2%
Y
5.00 · 45.5%
Er
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1080
eV/atom
形成能
0.1029
eV/atom
校正后总能量
-61.3030
eV
原始总能量
-61.3030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
20.4227
总磁矩
1.5589
μB

其他信息

原型 ID

A2B4C5_643_spg12

分解产物

YEr5 Y5Er Ce

计算时间

2023-06-24 13:21:36.951700

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: agm005676708).

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 agm005676708
data_agm005676708
_cell_length_a     3.47037
_cell_length_b     11.54328
_cell_length_c     8.89380
_cell_angle_alpha  94.09653
_cell_angle_beta   101.26205
_cell_angle_gamma  89.99330
_cell_volume       348.49320
_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 0.72020 0.35778 0.44083 1.00000
  Ce2 Ce 0.27980 0.64222 0.55917 1.00000
  Y1 Y 0.90392 0.46538 0.80576 1.00000
  Y2 Y 0.09608 0.53462 0.19424 1.00000
  Y3 Y 0.82294 0.92917 0.64541 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.17706 0.07083 0.35459 1.00000
  Er1 Er 0.35982 0.20318 0.71942 1.00000
  Er2 Er 0.96724 0.74290 0.93333 1.00000
  Er3 Er 0.64018 0.79682 0.28058 1.00000
  Er4 Er 0.03276 0.25710 0.06667 1.00000
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