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Pu5Si4

Alexandria ALEX

Alex-ID: agm007826041 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Pu5Si4
Alex-ID
agm007826041
元素数
2
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
385.65
ų
晶胞参数 a
8.6474
Å
晶胞参数 b
8.6474
Å
晶胞参数 c
5.9551
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5Si4
Pu
10.00 · 55.6%
Si
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0630
eV/atom
形成能
-0.3414
eV/atom
校正后总能量
-192.8485
eV
原始总能量
-192.8485
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
64.7369
总磁矩
53.8834
μB

其他信息

原型 ID

A4B5_2_spg193

分解产物

PuSi Pu5Si3

计算时间

2024-10-16 02:27:15.646662

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: agm007826041).

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 agm007826041
data_agm007826041
_cell_length_a     8.64742
_cell_length_b     8.64742
_cell_length_c     5.95508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.64818
_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 0.28665 0.28665 0.25000 1.00000
  Pu2 Pu 0.71335 0.00000 0.25000 1.00000
  Pu3 Pu 0.00000 0.71335 0.25000 1.00000
  Pu4 Pu 0.71335 0.71335 0.75000 1.00000
  Pu5 Pu 0.28665 0.00000 0.75000 1.00000
  Pu6 Pu 0.00000 0.28665 0.75000 1.00000
  Pu7 Pu 0.66667 0.33333 0.00000 1.00000
  Pu8 Pu 0.33333 0.66667 0.50000 1.00000
  Pu9 Pu 0.33333 0.66667 0.00000 1.00000
  Pu10 Pu 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.63107 0.63107 0.25000 1.00000
  Si4 Si 0.36893 0.00000 0.25000 1.00000
  Si5 Si 0.00000 0.36893 0.25000 1.00000
  Si6 Si 0.36893 0.36893 0.75000 1.00000
  Si7 Si 0.63107 0.00000 0.75000 1.00000
  Si8 Si 0.00000 0.63107 0.75000 1.00000
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