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Pu3SbAu5

Alexandria ALEX

Alex-ID: agm072628587 · 空间群: Cm (#8)

基础信息

化学式
Pu3SbAu5
Alex-ID
agm072628587
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
209.02
ų
晶胞参数 a
4.8563
Å
晶胞参数 b
5.9123
Å
晶胞参数 c
9.4588
Å
α 角
57.69
°
β 角
74.95
°
γ 角
65.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3SbAu5
Pu
3.00 · 33.3%
Sb
1.00 · 11.1%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0974
eV/atom
形成能
-0.3997
eV/atom
校正后总能量
-67.1026
eV
原始总能量
-67.1026
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
35.9989
总磁矩
-16.7808
μB

其他信息

原型 ID

AB3C5_1020_spg8

分解产物

Pu3(SbAu2)2 PuAu2

计算时间

2024-09-25 05:17:41.549517

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: agm072628587).

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 agm072628587
data_agm072628587
_cell_length_a     4.85627
_cell_length_b     5.91233
_cell_length_c     9.45876
_cell_angle_alpha  57.69403
_cell_angle_beta   74.95267
_cell_angle_gamma  65.76092
_cell_volume       209.01867
_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 0.11214 0.17399 0.91244 1.00000
  Pu2 Pu 0.62063 0.50450 0.55762 1.00000
  Pu3 Pu 0.86553 0.33907 0.23725 1.00000
  Sb1 Sb 0.41844 0.55851 0.91509 1.00000
  Au1 Au 0.95005 0.81709 0.58564 1.00000
  Au2 Au 0.57363 0.98528 0.17576 1.00000
  Au3 Au 0.78278 0.87097 0.87512 1.00000
  Au4 Au 0.15789 0.69499 0.29602 1.00000
  Au5 Au 0.31274 0.12695 0.55091 1.00000
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