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Pr2NdDy5Ho

Alexandria ALEX

Alex-ID: agm005147895 · 空间群: I4/mcm (#140)

基础信息

化学式
Pr2NdDy5Ho
Alex-ID
agm005147895
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
597.21
ų
晶胞参数 a
8.7286
Å
晶胞参数 b
8.7286
Å
晶胞参数 c
9.9769
Å
α 角
115.94
°
β 角
115.94
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2NdDy5Ho
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2710
eV/atom
形成能
0.2671
eV/atom
校正后总能量
-79.0673
eV
原始总能量
-79.0673
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
21.1990
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pr3NdDy4 PrDyHo4 PrDy5 NdDy4Ho

计算时间

2023-01-17 21:33:02.314475

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: agm005147895).

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 agm005147895
data_agm005147895
_cell_length_a     8.72859
_cell_length_b     8.72859
_cell_length_c     9.97687
_cell_angle_alpha  115.94076
_cell_angle_beta   115.94076
_cell_angle_gamma  90.00000
_cell_volume       597.21019
_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 0.11792 0.38208 0.00000 1.00000
  Pr2 Pr 0.61792 0.11792 1.00000 1.00000
  Pr3 Pr 0.38208 0.88208 0.00000 1.00000
  Pr4 Pr 0.88208 0.61792 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.92797 0.42797 0.27841 1.00000
  Dy2 Dy 0.64955 0.14955 0.72159 1.00000
  Dy3 Dy 0.07203 0.57203 0.72159 1.00000
  Dy4 Dy 0.14955 0.07203 0.72159 1.00000
  Dy5 Dy 0.57203 0.64955 0.72159 1.00000
  Dy6 Dy 0.85045 0.92797 0.27841 1.00000
  Dy7 Dy 0.42797 0.35045 0.27841 1.00000
  Dy8 Dy 0.35045 0.85045 0.27841 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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