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CePr(DyEr2)2

Alexandria ALEX

Alex-ID: agm004867587 · 空间群: P4/mmm (#123)

基础信息

化学式
CePr(DyEr2)2
Alex-ID
agm004867587
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
251.86
ų
晶胞参数 a
5.0463
Å
晶胞参数 b
5.0245
Å
晶胞参数 c
11.1312
Å
α 角
63.17
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePr(DyEr2)2
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0539
eV/atom
形成能
0.0499
eV/atom
校正后总能量
-37.7779
eV
原始总能量
-37.7779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
13.3494
总磁矩
1.0086
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Dy5Er4 PrDyEr4 PrDy5 Ce

计算时间

2023-01-21 22:11:09.935040

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: agm004867587).

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 agm004867587
data_agm004867587
_cell_length_a     5.04630
_cell_length_b     5.02454
_cell_length_c     11.13120
_cell_angle_alpha  63.17481
_cell_angle_beta   89.99977
_cell_angle_gamma  89.99981
_cell_volume       251.86318
_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 0.49999 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.75452 0.74603 1.00000
  Er2 Er 1.00000 0.24548 0.25397 1.00000
  Er3 Er 0.50000 0.74503 0.25432 1.00000
  Er4 Er 0.50000 0.25497 0.74568 1.00000
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