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Pu2Si4Ru5

Alexandria ALEX

Alex-ID: agm005666105 · 空间群: Fmmm (#69)

基础信息

化学式
Pu2Si4Ru5
Alex-ID
agm005666105
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
187.34
ų
晶胞参数 a
5.8335
Å
晶胞参数 b
5.8118
Å
晶胞参数 c
7.0230
Å
α 角
77.97
°
β 角
65.46
°
γ 角
59.88
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Si4Ru5
Pu
2.00 · 18.2%
Si
4.00 · 36.4%
Ru
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.5763
eV/atom
校正后总能量
-103.0747
eV
原始总能量
-103.0747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
21.6857
总磁矩
10.0867
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

Pu(SiRu)2 Ru

计算时间

2023-06-22 14:18:44.901663

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: agm005666105).

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 agm005666105
data_agm005666105
_cell_length_a     5.83350
_cell_length_b     5.81185
_cell_length_c     7.02295
_cell_angle_alpha  77.96950
_cell_angle_beta   65.46071
_cell_angle_gamma  59.87667
_cell_volume       187.34406
_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 0.87774 0.00000 0.24452 1.00000
  Pu2 Pu 0.12226 0.00000 0.75548 1.00000
  Si1 Si 0.48852 0.29497 0.72799 1.00000
  Si2 Si 0.51148 0.70503 0.27201 1.00000
  Si3 Si 0.21651 0.29497 0.27201 1.00000
  Si4 Si 0.78349 0.70503 0.72799 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.25000 0.50000 0.50000 1.00000
  Ru5 Ru 0.75000 0.50000 0.50000 1.00000
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