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CeDyY5Er2

Alexandria ALEX

Alex-ID: agm005154408 · 空间群: Cmc2_1 (#36)

基础信息

化学式
CeDyY5Er2
Alex-ID
agm005154408
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
586.90
ų
晶胞参数 a
5.7059
Å
晶胞参数 b
11.1189
Å
晶胞参数 c
9.5712
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.87
°

组成

元素组成(原子分数)
组成信息
化学式
CeDyY5Er2
Ce
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1768
eV/atom
形成能
0.1716
eV/atom
校正后总能量
-100.8681
eV
原始总能量
-100.8681
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
32.5289
总磁矩
-1.2586
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Dy5Er4 Y5Er Ce YEr5

计算时间

2023-01-19 19:52:18.467097

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: agm005154408).

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 agm005154408
data_agm005154408
_cell_length_a     5.70595
_cell_length_b     11.11886
_cell_length_c     9.57123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86775
_cell_volume       586.90422
_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 0.81073 0.62145 0.52083 1.00000
  Ce2 Ce 0.18927 0.37855 0.02083 1.00000
  Dy1 Dy 0.59744 0.19487 0.92651 1.00000
  Dy2 Dy 0.40256 0.80513 0.42651 1.00000
  Y1 Y 0.39048 0.78096 0.04358 1.00000
  Y2 Y 0.73343 0.46686 0.83317 1.00000
  Y3 Y 0.47156 0.94311 0.74712 1.00000
  Y4 Y 0.30513 0.61026 0.71051 1.00000
  Y5 Y 0.98668 0.97336 0.51181 1.00000
  Y6 Y 0.60952 0.21904 0.54358 1.00000
  Y7 Y 0.26657 0.53314 0.33317 1.00000
  Y8 Y 0.52844 0.05689 0.24712 1.00000
  Y9 Y 0.69487 0.38974 0.21051 1.00000
  Y10 Y 0.01332 0.02664 0.01181 1.00000
  Er1 Er 0.88651 0.77301 0.82109 1.00000
  Er2 Er 0.13184 0.26368 0.70934 1.00000
  Er3 Er 0.11349 0.22699 0.32109 1.00000
  Er4 Er 0.86816 0.73632 0.20934 1.00000
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