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Dy(Y5Er)2

Alexandria ALEX

Alex-ID: agm003385936 · 空间群: Fmmm (#69)

基础信息

化学式
Dy(Y5Er)2
Alex-ID
agm003385936
元素数
3
位点数
13
空间群
Fmmm (#69)
晶系
orthorhombic
体积
439.09
ų
晶胞参数 a
6.5367
Å
晶胞参数 b
8.4338
Å
晶胞参数 c
9.2374
Å
α 角
82.12
°
β 角
69.28
°
γ 角
67.20
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(Y5Er)2
Dy
1.00 · 7.7%
Y
10.00 · 76.9%
Er
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.2951
eV/atom
形成能
0.2890
eV/atom
校正后总能量
-74.6024
eV
原始总能量
-74.6024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
30.9055
总磁矩
0.0461
μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

Dy5Y Dy7Er2 Y5Er

计算时间

2022-02-12 12:29:13.299644

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: agm003385936).

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 agm003385936
data_agm003385936
_cell_length_a     6.53669
_cell_length_b     8.43383
_cell_length_c     9.23739
_cell_angle_alpha  82.11912
_cell_angle_beta   69.27904
_cell_angle_gamma  67.19923
_cell_volume       439.08967
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.34976 0.63691 0.66356 1.00000
  Y2 Y 0.65024 0.36309 0.33644 1.00000
  Y3 Y 0.98668 0.36309 0.66356 1.00000
  Y4 Y 0.01332 0.63691 0.33644 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Y7 Y 0.29530 0.20753 0.20186 1.00000
  Y8 Y 0.70470 0.79247 0.79814 1.00000
  Y9 Y 0.50284 0.79247 0.20186 1.00000
  Y10 Y 0.49716 0.20753 0.79814 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
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