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Dy2Pu4ThCd

Alexandria ALEX

Alex-ID: agm012964584 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy2Pu4ThCd
Alex-ID
agm012964584
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
431.31
ų
晶胞参数 a
6.7381
Å
晶胞参数 b
6.7381
Å
晶胞参数 c
11.8669
Å
α 角
72.80
°
β 角
72.80
°
γ 角
58.30
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2Pu4ThCd
Dy
4.00 · 25.0%
Pu
8.00 · 50.0%
Th
2.00 · 12.5%
Cd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1972
eV/atom
形成能
0.1138
eV/atom
校正后总能量
-147.9411
eV
原始总能量
-147.9411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
56.6709
总磁矩
0.4366
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

Dy3Cd2 DyTh3 Dy2Cd Pu

计算时间

2024-06-29 05:17:36.691424

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: agm012964584).

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 agm012964584
data_agm012964584
_cell_length_a     6.73807
_cell_length_b     6.73807
_cell_length_c     11.86689
_cell_angle_alpha  72.80325
_cell_angle_beta   72.80325
_cell_angle_gamma  58.29518
_cell_volume       431.30924
_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 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.74114 0.26110 0.25128 1.00000
  Pu2 Pu 0.26110 0.74114 0.25128 1.00000
  Pu3 Pu 0.73890 0.25886 0.74872 1.00000
  Pu4 Pu 0.25886 0.73890 0.74872 1.00000
  Pu5 Pu 0.25933 0.25933 0.24754 1.00000
  Pu6 Pu 0.25416 0.25416 0.74158 1.00000
  Pu7 Pu 0.74584 0.74584 0.25842 1.00000
  Pu8 Pu 0.74067 0.74067 0.75246 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
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