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PrDy3Y5

Alexandria ALEX

Alex-ID: agm005957799 · 空间群: C2/c (#15)

基础信息

化学式
PrDy3Y5
Alex-ID
agm005957799
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
609.21
ų
晶胞参数 a
9.2407
Å
晶胞参数 b
9.2407
Å
晶胞参数 c
11.2604
Å
α 角
89.45
°
β 角
89.45
°
γ 角
39.32
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy3Y5
Pr
2.00 · 11.1%
Dy
6.00 · 33.3%
Y
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3218
eV/atom
形成能
0.3166
eV/atom
校正后总能量
-96.1224
eV
原始总能量
-96.1224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.0611
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_393_spg15

分解产物

Dy5Y Pr2DyY6 DyY5

计算时间

2023-08-06 23:39:17.965668

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: agm005957799).

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 agm005957799
data_agm005957799
_cell_length_a     9.24065
_cell_length_b     9.24065
_cell_length_c     11.26044
_cell_angle_alpha  89.44773
_cell_angle_beta   89.44773
_cell_angle_gamma  39.31791
_cell_volume       609.21267
_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
  Pr1 Pr 0.87033 0.12968 0.75000 1.00000
  Pr2 Pr 0.12968 0.87033 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.10435 0.56628 0.41709 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.89565 0.43372 0.58291 1.00000
  Dy5 Dy 0.56628 0.10435 0.91709 1.00000
  Dy6 Dy 0.43372 0.89565 0.08291 1.00000
  Y1 Y 0.39847 0.60153 0.75000 1.00000
  Y2 Y 0.88497 0.44127 0.91871 1.00000
  Y3 Y 0.61866 0.03079 0.24861 1.00000
  Y4 Y 0.11503 0.55873 0.08129 1.00000
  Y5 Y 0.96921 0.38134 0.25139 1.00000
  Y6 Y 0.60153 0.39847 0.25000 1.00000
  Y7 Y 0.44127 0.88497 0.41871 1.00000
  Y8 Y 0.55873 0.11503 0.58129 1.00000
  Y9 Y 0.03079 0.61866 0.74861 1.00000
  Y10 Y 0.38134 0.96921 0.75139 1.00000
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