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Dy4Y8Er

Alexandria ALEX

Alex-ID: agm097842331 · 空间群: Pm (#6)

基础信息

化学式
Dy4Y8Er
Alex-ID
agm097842331
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
416.72
ų
晶胞参数 a
3.5529
Å
晶胞参数 b
11.6452
Å
晶胞参数 c
11.2015
Å
α 角
64.05
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y8Er
Dy
4.00 · 30.8%
Y
8.00 · 61.5%
Er
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
0.0327
eV/atom
校正后总能量
-74.2578
eV
原始总能量
-74.2578
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
21.2171
总磁矩
-0.0055
μB

其他信息

原型 ID

AB4C8_1147_spg1

分解产物

Dy5Y DyY5 Y5Er

计算时间

2025-06-22 17:54:56

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: agm097842331).

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 agm097842331
data_agm097842331
_cell_length_a     3.55292
_cell_length_b     11.64516
_cell_length_c     11.20155
_cell_angle_alpha  64.04842
_cell_angle_beta   89.98936
_cell_angle_gamma  90.00047
_cell_volume       416.72312
_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 0.03895 0.76717 0.23799 1.00000
  Dy2 Dy 0.03877 0.61081 0.87568 1.00000
  Dy3 Dy 0.03849 0.45988 0.46489 1.00000
  Dy4 Dy 0.03839 0.92251 0.61582 1.00000
  Y1 Y 0.53850 0.31352 0.05156 1.00000
  Y2 Y 0.53865 0.53299 0.17885 1.00000
  Y3 Y 0.53857 0.67382 0.56121 1.00000
  Y4 Y 0.53811 0.17207 0.66987 1.00000
  Y5 Y 0.53835 0.99732 0.30439 1.00000
  Y6 Y 0.03805 0.23528 0.35570 1.00000
  Y7 Y 0.03834 0.38675 0.76496 1.00000
  Y8 Y 0.53846 0.84891 0.92603 1.00000
  Er1 Er 0.03839 0.07898 0.99305 1.00000
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