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Pr2Dy3Ho7

Alexandria ALEX

Alex-ID: agm005612232 · 空间群: P2/m (#10)

基础信息

化学式
Pr2Dy3Ho7
Alex-ID
agm005612232
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
386.13
ų
晶胞参数 a
3.5156
Å
晶胞参数 b
6.3306
Å
晶胞参数 c
17.9151
Å
α 角
75.57
°
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
Pr2Dy3Ho7
Pr
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
0.0830
eV/atom
校正后总能量
-54.4328
eV
原始总能量
-54.4328
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
17.5328
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C7_115_spg10

分解产物

PrDyHo4 PrDy5

计算时间

2023-06-13 14:25:04.537646

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: agm005612232).

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 agm005612232
data_agm005612232
_cell_length_a     3.51561
_cell_length_b     6.33057
_cell_length_c     17.91511
_cell_angle_alpha  75.56702
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.13249
_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 0.61432 0.32641 1.00000
  Pr2 Pr 0.50000 0.38568 0.67359 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.10935 0.34227 1.00000
  Dy3 Dy 0.00000 0.89065 0.65773 1.00000
  Ho1 Ho 0.50000 0.24293 0.50082 1.00000
  Ho2 Ho 0.50000 0.75707 0.49918 1.00000
  Ho3 Ho 0.00000 0.56190 0.16231 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.43810 0.83769 1.00000
  Ho6 Ho 0.50000 0.93815 0.83427 1.00000
  Ho7 Ho 0.50000 0.06185 0.16573 1.00000
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