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Pu3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696340 · 空间群: C2/m (#12)

基础信息

化学式
Pu3Si4Ni7
Alex-ID
agm005696340
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
207.13
ų
晶胞参数 a
3.9660
Å
晶胞参数 b
7.7054
Å
晶胞参数 c
7.5864
Å
α 角
70.42
°
β 角
74.85
°
γ 角
75.09
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Si4Ni7
Pu
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0693
eV/atom
形成能
-0.4881
eV/atom
校正后总能量
-112.0080
eV
原始总能量
-112.0080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
38.9227
总磁矩
14.7430
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

PuSi2Ni3 Pu2SiNi3

计算时间

2023-06-29 19:06:33.620914

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: agm005696340).

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 agm005696340
data_agm005696340
_cell_length_a     3.96600
_cell_length_b     7.70540
_cell_length_c     7.58638
_cell_angle_alpha  70.42258
_cell_angle_beta   74.84736
_cell_angle_gamma  75.08765
_cell_volume       207.13471
_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 0.31265 0.19154 0.18315 1.00000
  Pu2 Pu 0.68735 0.80846 0.81685 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66868 0.47522 0.18742 1.00000
  Si2 Si 0.33132 0.52478 0.81258 1.00000
  Si3 Si 0.88129 0.89860 0.33884 1.00000
  Si4 Si 0.11871 0.10140 0.66116 1.00000
  Ni1 Ni 0.31691 0.82218 0.54400 1.00000
  Ni2 Ni 0.50206 0.21381 0.78208 1.00000
  Ni3 Ni 0.86964 0.35823 0.90250 1.00000
  Ni4 Ni 0.68309 0.17782 0.45600 1.00000
  Ni5 Ni 0.13036 0.64177 0.09750 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49794 0.78619 0.21792 1.00000
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