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DyPu5Sn6

Alexandria ALEX

Alex-ID: agm006089337 · 空间群: Immm (#71)

基础信息

化学式
DyPu5Sn6
Alex-ID
agm006089337
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
314.25
ų
晶胞参数 a
4.8187
Å
晶胞参数 b
8.8592
Å
晶胞参数 c
8.8590
Å
α 角
109.56
°
β 角
105.78
°
γ 角
105.78
°

组成

元素组成(原子分数)
组成信息
化学式
DyPu5Sn6
Dy
1.00 · 8.3%
Sn
6.00 · 50.0%
Pu
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-0.3918
eV/atom
校正后总能量
-104.9823
eV
原始总能量
-104.9823
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
43.4291
总磁矩
-18.0943
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

PuSn DySn

计算时间

2023-09-19 02:49:55.677300

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: agm006089337).

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 agm006089337
data_agm006089337
_cell_length_a     4.81872
_cell_length_b     8.85919
_cell_length_c     8.85899
_cell_angle_alpha  109.56145
_cell_angle_beta   105.77931
_cell_angle_gamma  105.78186
_cell_volume       314.25092
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.24952 0.08441 0.41467 1.00000
  Sn2 Sn 0.75048 0.58533 0.91559 1.00000
  Sn3 Sn 0.75009 0.25010 0.25011 1.00000
  Sn4 Sn 0.24991 0.74990 0.74989 1.00000
  Sn5 Sn 0.24952 0.41467 0.08441 1.00000
  Sn6 Sn 0.75048 0.91559 0.58533 1.00000
  Pu1 Pu 0.49999 0.17040 0.82958 1.00000
  Pu2 Pu 0.00000 0.32852 0.67147 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 1.00000 0.67148 0.32853 1.00000
  Pu5 Pu 0.50001 0.82960 0.17042 1.00000
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