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Dy3HfPd5

Alexandria ALEX

Alex-ID: agm072631690 · 空间群: Cm (#8)

基础信息

化学式
Dy3HfPd5
Alex-ID
agm072631690
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
186.42
ų
晶胞参数 a
5.4896
Å
晶胞参数 b
5.4872
Å
晶胞参数 c
6.9158
Å
α 角
84.36
°
β 角
84.39
°
γ 角
64.28
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3HfPd5
Dy
3.00 · 33.3%
Hf
1.00 · 11.1%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1422
eV/atom
形成能
-0.7488
eV/atom
校正后总能量
-56.4683
eV
原始总能量
-56.4683
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
6.5965
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1488_spg8

分解产物

Hf3Pd5 HfPd3 DyPd

计算时间

2024-09-25 22:28:47.209872

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: agm072631690).

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 agm072631690
data_agm072631690
_cell_length_a     5.48956
_cell_length_b     5.48721
_cell_length_c     6.91583
_cell_angle_alpha  84.36289
_cell_angle_beta   84.38801
_cell_angle_gamma  64.28142
_cell_volume       186.42246
_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
  Dy1 Dy 0.54998 0.66087 0.54908 1.00000
  Dy2 Dy 0.90170 0.01252 0.35200 1.00000
  Dy3 Dy 0.39237 0.50342 0.05571 1.00000
  Hf1 Hf 0.05918 0.17020 0.82632 1.00000
  Pd1 Pd 0.87601 0.51312 0.13833 1.00000
  Pd2 Pd 0.03843 0.68527 0.74302 1.00000
  Pd3 Pd 0.20642 0.31797 0.45402 1.00000
  Pd4 Pd 0.40182 0.98726 0.13853 1.00000
  Pd5 Pd 0.57410 0.14937 0.74300 1.00000
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