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Pr2Dy3Se5

Alexandria ALEX

Alex-ID: agm044353789 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr2Dy3Se5
Alex-ID
agm044353789
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
252.93
ų
晶胞参数 a
7.1857
Å
晶胞参数 b
7.1857
Å
晶胞参数 c
10.3049
Å
α 角
61.36
°
β 角
118.64
°
γ 角
146.70
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Dy3Se5
Pr
2.00 · 20.0%
Dy
3.00 · 30.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-1.7857
eV/atom
校正后总能量
-58.6890
eV
原始总能量
-58.6889
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
3.6484
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_230_spg12

分解产物

Pr2Dy3Se5

计算时间

2025-02-06 13:05:29

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: agm044353789).

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 agm044353789
data_agm044353789
_cell_length_a     7.18569
_cell_length_b     7.18569
_cell_length_c     10.30489
_cell_angle_alpha  61.36317
_cell_angle_beta   118.63683
_cell_angle_gamma  146.70247
_cell_volume       252.93428
_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 0.60533 0.39467 0.89923 1.00000
  Pr2 Pr 0.39467 0.60533 0.10077 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.80818 0.19182 0.70419 1.00000
  Dy3 Dy 0.19182 0.80818 0.29581 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.39583 0.60417 0.59004 1.00000
  Se3 Se 0.60417 0.39583 0.40996 1.00000
  Se4 Se 0.20287 0.79713 0.78405 1.00000
  Se5 Se 0.79713 0.20287 0.21595 1.00000
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