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Pu3Np2Ru7

Alexandria ALEX

Alex-ID: agm024313131 · 空间群: R-3m (#166)

基础信息

化学式
Pu3Np2Ru7
Alex-ID
agm024313131
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
226.50
ų
晶胞参数 a
5.7312
Å
晶胞参数 b
5.7312
Å
晶胞参数 c
8.6172
Å
α 角
70.68
°
β 角
109.32
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Np2Ru7
Pu
3.00 · 25.0%
Np
2.00 · 16.7%
Ru
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0805
eV/atom
形成能
-0.0761
eV/atom
校正后总能量
-134.7215
eV
原始总能量
-134.7214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
34.0176
总磁矩
18.6147
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

PuRu2 Pu2NpRu3 NpRu3

计算时间

2025-05-17 11:50:46

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: agm024313131).

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 agm024313131
data_agm024313131
_cell_length_a     5.73115
_cell_length_b     5.73115
_cell_length_c     8.61720
_cell_angle_alpha  70.67853
_cell_angle_beta   109.32147
_cell_angle_gamma  120.01379
_cell_volume       226.49747
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14115 0.85885 0.42361 1.00000
  Pu3 Pu 0.85885 0.14115 0.57639 1.00000
  Np1 Np 0.33584 0.66416 0.00719 1.00000
  Np2 Np 0.66416 0.33584 0.99281 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07635 0.41479 0.24643 1.00000
  Ru3 Ru 0.58521 0.92365 0.24643 1.00000
  Ru4 Ru 0.58530 0.41470 0.24629 1.00000
  Ru5 Ru 0.92365 0.58521 0.75357 1.00000
  Ru6 Ru 0.41470 0.58530 0.75371 1.00000
  Ru7 Ru 0.41479 0.07635 0.75357 1.00000
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