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Pu12Ru3Rh4

Alexandria ALEX

Alex-ID: agm003376970 · 空间群: Im-3 (#204)

基础信息

化学式
Pu12Ru3Rh4
Alex-ID
agm003376970
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
529.77
ų
晶胞参数 a
8.8288
Å
晶胞参数 b
8.8288
Å
晶胞参数 c
8.8288
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pu12Ru3Rh4
Pu
12.00 · 63.2%
Ru
3.00 · 15.8%
Rh
4.00 · 21.1%

能量与稳定性

凸包上方能量
0.3268
eV/atom
形成能
0.0782
eV/atom
校正后总能量
-227.7309
eV
原始总能量
-227.7309
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
77.2579
总磁矩
62.7332
μB

其他信息

原型 ID

A3B4C12_66_spg204

分解产物

PuRu Pu PuRh

计算时间

2022-02-09 01:57:00.025087

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: agm003376970).

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 agm003376970
data_agm003376970
_cell_length_a     8.82883
_cell_length_b     8.82883
_cell_length_c     8.82883
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       529.76954
_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 0.67516 0.48215 0.80699 1.00000
  Pu2 Pu 0.32484 0.51785 0.19301 1.00000
  Pu3 Pu 0.32484 0.13182 0.80698 1.00000
  Pu4 Pu 0.48215 0.80699 0.67516 1.00000
  Pu5 Pu 0.80699 0.32484 0.13182 1.00000
  Pu6 Pu 0.19301 0.32484 0.51785 1.00000
  Pu7 Pu 0.13182 0.80699 0.32484 1.00000
  Pu8 Pu 0.19301 0.67516 0.86818 1.00000
  Pu9 Pu 0.67516 0.86818 0.19301 1.00000
  Pu10 Pu 0.51785 0.19301 0.32484 1.00000
  Pu11 Pu 0.80699 0.67516 0.48215 1.00000
  Pu12 Pu 0.86818 0.19301 0.67516 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
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