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Pr5Y4Zn

Alexandria ALEX

Alex-ID: agm006113628 · 空间群: P4/mmm (#123)

基础信息

化学式
Pr5Y4Zn
Alex-ID
agm006113628
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
326.52
ų
晶胞参数 a
3.6872
Å
晶胞参数 b
3.6872
Å
晶胞参数 c
24.0171
Å
α 角
90.00
°
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
Pr5Y4Zn
Pr
5.00 · 50.0%
Y
4.00 · 40.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
-0.0422
eV/atom
校正后总能量
-51.4726
eV
原始总能量
-51.4726
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
13.9742
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

PrY2 Y2Zn Pr

计算时间

2023-10-18 10:44:54

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: agm006113628).

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 agm006113628
data_agm006113628
_cell_length_a     3.68720
_cell_length_b     3.68720
_cell_length_c     24.01710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.52233
_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 0.50000 0.50000 0.07674 1.00000
  Pr2 Pr 0.50000 0.50000 0.28955 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.71045 1.00000
  Pr5 Pr 0.50000 0.50000 0.92326 1.00000
  Y1 Y 0.00000 0.00000 0.18525 1.00000
  Y2 Y 0.00000 0.00000 0.39498 1.00000
  Y3 Y 0.00000 0.00000 0.60502 1.00000
  Y4 Y 0.00000 0.00000 0.81475 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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