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Pr2DyPa2Ru5

Alexandria ALEX

Alex-ID: agm005135300 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Pr2DyPa2Ru5
Alex-ID
agm005135300
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
431.36
ų
晶胞参数 a
3.6981
Å
晶胞参数 b
10.8002
Å
晶胞参数 c
10.8002
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
Pr2DyPa2Ru5
Pr
4.00 · 20.0%
Dy
2.00 · 10.0%
Pa
4.00 · 20.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2505
eV/atom
形成能
-0.2471
eV/atom
校正后总能量
-164.0382
eV
原始总能量
-164.0382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
15.2665
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Dy2PaRu3 Pr2PaRu3 PaRu

计算时间

2022-07-15 03:35:49.358071

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: agm005135300).

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 agm005135300
data_agm005135300
_cell_length_a     3.69811
_cell_length_b     10.80016
_cell_length_c     10.80016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.36015
_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 0.00000 0.67507 0.17507 1.00000
  Pr2 Pr 0.00000 0.32493 0.82493 1.00000
  Pr3 Pr 0.00000 0.17507 0.32493 1.00000
  Pr4 Pr 0.00000 0.82493 0.67507 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.13334 0.63334 1.00000
  Pa2 Pa 0.00000 0.86666 0.36666 1.00000
  Pa3 Pa 0.00000 0.63334 0.86666 1.00000
  Pa4 Pa 0.00000 0.36666 0.13334 1.00000
  Ru1 Ru 0.50000 0.21148 0.05228 1.00000
  Ru2 Ru 0.50000 0.78852 0.94772 1.00000
  Ru3 Ru 0.50000 0.05228 0.78852 1.00000
  Ru4 Ru 0.50000 0.71148 0.44772 1.00000
  Ru5 Ru 0.50000 0.94772 0.21148 1.00000
  Ru6 Ru 0.50000 0.28852 0.55228 1.00000
  Ru7 Ru 0.50000 0.55228 0.71148 1.00000
  Ru8 Ru 0.50000 0.44772 0.28852 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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