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PuAl3Ru4

Alexandria ALEX

Alex-ID: agm017274908 · 空间群: R-3m (#166)

基础信息

化学式
PuAl3Ru4
Alex-ID
agm017274908
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
119.53
ų
晶胞参数 a
7.6835
Å
晶胞参数 b
7.6835
Å
晶胞参数 c
7.6835
Å
α 角
32.97
°
β 角
32.97
°
γ 角
32.97
°

组成

元素组成(原子分数)
组成信息
化学式
PuAl3Ru4
Pu
1.00 · 12.5%
Al
3.00 · 37.5%
Ru
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-0.5309
eV/atom
校正后总能量
-66.9193
eV
原始总能量
-66.9193
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
8.4444
总磁矩
3.1346
μB

其他信息

原型 ID

AB3C4_1272_spg12

分解产物

PuAl7Ru8 PuAlRu2

计算时间

2024-08-25 03:15:33.451923

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: agm017274908).

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 agm017274908
data_agm017274908
_cell_length_a     7.68346
_cell_length_b     7.68346
_cell_length_c     7.68346
_cell_angle_alpha  32.96819
_cell_angle_beta   32.96819
_cell_angle_gamma  32.96819
_cell_volume       119.52843
_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
  Al1 Al 0.24325 0.24325 0.24325 1.00000
  Al2 Al 0.75675 0.75675 0.75675 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.87427 0.87427 0.87427 1.00000
  Ru2 Ru 0.37988 0.37988 0.37988 1.00000
  Ru3 Ru 0.12573 0.12573 0.12573 1.00000
  Ru4 Ru 0.62012 0.62012 0.62012 1.00000
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