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Pu3Ni6Ge5

Alexandria ALEX

Alex-ID: agm017397840 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pu3Ni6Ge5
Alex-ID
agm017397840
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
223.69
ų
晶胞参数 a
7.7322
Å
晶胞参数 b
7.7322
Å
晶胞参数 c
7.7322
Å
α 角
148.59
°
β 角
108.54
°
γ 角
80.13
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Ni6Ge5
Pu
3.00 · 21.4%
Ni
6.00 · 42.9%
Ge
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-0.4431
eV/atom
校正后总能量
-106.9896
eV
原始总能量
-106.9896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
34.4500
总磁矩
16.1753
μB

其他信息

原型 ID

A3B5C6_4_spg71

分解产物

PuNi3Ge2 Pu2Ni3Ge Pu(NiGe)2

计算时间

2024-11-17 04:44:28.942257

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: agm017397840).

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 agm017397840
data_agm017397840
_cell_length_a     7.73221
_cell_length_b     7.73221
_cell_length_c     7.73221
_cell_angle_alpha  148.59142
_cell_angle_beta   108.53723
_cell_angle_gamma  80.13115
_cell_volume       223.69421
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.69585 0.69585 0.00000 1.00000
  Pu3 Pu 0.30415 0.30415 0.00000 1.00000
  Ni1 Ni 0.30687 0.50000 0.80687 1.00000
  Ni2 Ni 0.69313 0.50000 0.19313 1.00000
  Ni3 Ni 0.60021 0.87843 0.72178 1.00000
  Ni4 Ni 0.39979 0.12157 0.27822 1.00000
  Ni5 Ni 0.15666 0.87843 0.27822 1.00000
  Ni6 Ni 0.84334 0.12157 0.72178 1.00000
  Ge1 Ge 0.32547 0.66941 0.65606 1.00000
  Ge2 Ge 0.67453 0.33059 0.34394 1.00000
  Ge3 Ge 0.01335 0.66941 0.34394 1.00000
  Ge4 Ge 0.98665 0.33059 0.65606 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
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