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Dy3(PuFe2)2

Alexandria ALEX

Alex-ID: agm005669504 · 空间群: C2/m (#12)

基础信息

化学式
Dy3(PuFe2)2
Alex-ID
agm005669504
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
177.84
ų
晶胞参数 a
4.0134
Å
晶胞参数 b
5.7438
Å
晶胞参数 c
8.4503
Å
α 角
102.18
°
β 角
90.00
°
γ 角
110.45
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(PuFe2)2
Dy
3.00 · 33.3%
Pu
2.00 · 22.2%
Fe
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.1216
eV/atom
校正后总能量
-77.4203
eV
原始总能量
-77.4203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.5844
总磁矩
5.8054
μB

其他信息

原型 ID

A2B3C4_361_spg12

分解产物

Dy3(PuFe2)2

计算时间

2023-06-27 00:30:34.906623

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: agm005669504).

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 agm005669504
data_agm005669504
_cell_length_a     4.01343
_cell_length_b     5.74385
_cell_length_c     8.45031
_cell_angle_alpha  102.18230
_cell_angle_beta   90.00000
_cell_angle_gamma  110.44868
_cell_volume       177.83659
_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 0.37555 0.75109 0.61821 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.62445 0.24891 0.38179 1.00000
  Pu1 Pu 0.32728 0.65456 0.21900 1.00000
  Pu2 Pu 0.67272 0.34544 0.78100 1.00000
  Fe1 Fe 0.73032 0.46063 0.09039 1.00000
  Fe2 Fe 0.08530 0.17061 0.63292 1.00000
  Fe3 Fe 0.91470 0.82939 0.36708 1.00000
  Fe4 Fe 0.26969 0.53937 0.90961 1.00000
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