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Dy5PuTh8

Alexandria ALEX

Alex-ID: agm006114294 · 空间群: I-4m2 (#119)

基础信息

化学式
Dy5PuTh8
Alex-ID
agm006114294
元素数
3
位点数
14
空间群
I-4m2 (#119)
晶系
tetragonal
体积
453.60
ų
晶胞参数 a
8.4703
Å
晶胞参数 b
8.4703
Å
晶胞参数 c
8.4703
Å
α 角
104.07
°
β 角
120.91
°
γ 角
104.07
°

组成

元素组成(原子分数)
组成信息
化学式
Dy5PuTh8
Dy
5.00 · 35.7%
Pu
1.00 · 7.1%
Th
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2910
eV/atom
形成能
0.2769
eV/atom
校正后总能量
-92.8536
eV
原始总能量
-92.8536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
24.6038
总磁矩
5.9541
μB

其他信息

原型 ID

AB5C8_110_spg119

分解产物

DyTh3 Pu DyTh

计算时间

2023-08-11 03:56:34.230771

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: agm006114294).

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 agm006114294
data_agm006114294
_cell_length_a     8.47033
_cell_length_b     8.47033
_cell_length_c     8.47033
_cell_angle_alpha  104.07104
_cell_angle_beta   120.91396
_cell_angle_gamma  104.07103
_cell_volume       453.59680
_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 0.92668 0.19895 0.12593 1.00000
  Dy2 Dy 0.87407 0.80075 0.07303 1.00000
  Dy3 Dy 0.92697 0.80105 0.72773 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.27227 0.19925 0.07332 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
  Th1 Th 0.04325 0.49940 0.95612 1.00000
  Th2 Th 0.04388 0.08713 0.54327 1.00000
  Th3 Th 0.74781 0.33718 0.41095 1.00000
  Th4 Th 0.58905 0.33686 0.92623 1.00000
  Th5 Th 0.58937 0.66314 0.25219 1.00000
  Th6 Th 0.45614 0.91287 0.95675 1.00000
  Th7 Th 0.45673 0.50060 0.54386 1.00000
  Th8 Th 0.07377 0.66282 0.41063 1.00000
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