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PrDyY5Ho2

Alexandria ALEX

Alex-ID: agm005146589 · 空间群: Cmc2_1 (#36)

基础信息

化学式
PrDyY5Ho2
Alex-ID
agm005146589
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
599.40
ų
晶胞参数 a
5.6405
Å
晶胞参数 b
10.4491
Å
晶胞参数 c
10.5621
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.66
°

组成

元素组成(原子分数)
组成信息
化学式
PrDyY5Ho2
Pr
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1626
eV/atom
形成能
0.1564
eV/atom
校正后总能量
-98.9051
eV
原始总能量
-98.9051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
30.3801
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Dy2Ho7 Dy5Ho Y5Ho PrY2

计算时间

2023-01-19 17:46:05.981707

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: agm005146589).

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 agm005146589
data_agm005146589
_cell_length_a     5.64046
_cell_length_b     10.44906
_cell_length_c     10.56211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.65847
_cell_volume       599.40110
_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 0.80218 0.60436 0.51389 1.00000
  Pr2 Pr 0.19782 0.39564 0.01389 1.00000
  Dy1 Dy 0.58618 0.17236 0.95050 1.00000
  Dy2 Dy 0.41382 0.82764 0.45050 1.00000
  Y1 Y 0.39045 0.78091 0.02480 1.00000
  Y2 Y 0.72097 0.44195 0.81323 1.00000
  Y3 Y 0.47828 0.95655 0.73708 1.00000
  Y4 Y 0.30090 0.60181 0.70519 1.00000
  Y5 Y 0.98370 0.96739 0.52378 1.00000
  Y6 Y 0.60955 0.21909 0.52480 1.00000
  Y7 Y 0.27903 0.55805 0.31323 1.00000
  Y8 Y 0.52172 0.04345 0.23708 1.00000
  Y9 Y 0.69910 0.39819 0.20519 1.00000
  Y10 Y 0.01630 0.03261 0.02378 1.00000
  Ho1 Ho 0.88744 0.77488 0.81954 1.00000
  Ho2 Ho 0.10998 0.21997 0.73595 1.00000
  Ho3 Ho 0.11256 0.22512 0.31954 1.00000
  Ho4 Ho 0.89002 0.78003 0.23595 1.00000
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