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DyPu3Sc2

Alexandria ALEX

Alex-ID: agm012147141 · 空间群: Imma (#74)

基础信息

化学式
DyPu3Sc2
Alex-ID
agm012147141
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
304.79
ų
晶胞参数 a
9.9254
Å
晶胞参数 b
9.9254
Å
晶胞参数 c
9.9254
Å
α 角
160.06
°
β 角
113.06
°
γ 角
70.62
°

组成

元素组成(原子分数)
组成信息
化学式
DyPu3Sc2
Dy
2.00 · 16.7%
Pu
6.00 · 50.0%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1695
eV/atom
形成能
0.1695
eV/atom
校正后总能量
-118.4909
eV
原始总能量
-118.4909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
40.7442
总磁矩
-12.6920
μB

其他信息

原型 ID

AB2C3_898_spg74

分解产物

Dy Pu Sc

计算时间

2024-07-05 19:31:55.191007

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: agm012147141).

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 agm012147141
data_agm012147141
_cell_length_a     9.92537
_cell_length_b     9.92537
_cell_length_c     9.92537
_cell_angle_alpha  160.05562
_cell_angle_beta   113.06212
_cell_angle_gamma  70.62478
_cell_volume       304.79225
_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 0.09246 0.34246 0.75000 1.00000
  Dy2 Dy 0.90754 0.65754 0.25000 1.00000
  Pu1 Pu 0.65008 0.16081 0.48927 1.00000
  Pu2 Pu 0.82846 0.83919 0.98927 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.34992 0.83919 0.51073 1.00000
  Pu5 Pu 0.50000 0.50000 0.00000 1.00000
  Pu6 Pu 0.17154 0.16081 0.01073 1.00000
  Sc1 Sc 0.42183 0.67183 0.75000 1.00000
  Sc2 Sc 0.73574 0.98574 0.75000 1.00000
  Sc3 Sc 0.57817 0.32817 0.25000 1.00000
  Sc4 Sc 0.26426 0.01426 0.25000 1.00000
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