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Dy2Pu2Np5

Alexandria ALEX

Alex-ID: agm009746366 · 空间群: P-1 (#2)

基础信息

化学式
Dy2Pu2Np5
Alex-ID
agm009746366
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
194.56
ų
晶胞参数 a
3.4069
Å
晶胞参数 b
5.7869
Å
晶胞参数 c
10.4897
Å
α 角
96.06
°
β 角
100.65
°
γ 角
104.19
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Pu2Np5
Dy
2.00 · 22.2%
Pu
2.00 · 22.2%
Np
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1778
eV/atom
形成能
0.1778
eV/atom
校正后总能量
-100.9744
eV
原始总能量
-100.9744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.6626
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1941_spg12

分解产物

Dy Pu Np

计算时间

2024-04-17 19:42:19.565941

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: agm009746366).

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 agm009746366
data_agm009746366
_cell_length_a     3.40689
_cell_length_b     5.78694
_cell_length_c     10.48968
_cell_angle_alpha  96.06061
_cell_angle_beta   100.65077
_cell_angle_gamma  104.19118
_cell_volume       194.55725
_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 0.74440 0.27926 0.25326 1.00000
  Dy2 Dy 0.25560 0.72074 0.74674 1.00000
  Pu1 Pu 0.25025 0.67324 0.06416 1.00000
  Pu2 Pu 0.74975 0.32676 0.93584 1.00000
  Np1 Np 0.81369 0.21506 0.71422 1.00000
  Np2 Np 0.18631 0.78494 0.28578 1.00000
  Np3 Np 0.78692 0.79482 0.45603 1.00000
  Np4 Np 0.21308 0.20518 0.54397 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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