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Pu2Ni12Ge7

Alexandria ALEX

Alex-ID: agm024956567 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Pu2Ni12Ge7
Alex-ID
agm024956567
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
293.29
ų
晶胞参数 a
9.4490
Å
晶胞参数 b
9.4490
Å
晶胞参数 c
3.7932
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
Pu2Ni12Ge7
Pu
2.00 · 9.5%
Ni
12.00 · 57.1%
Ge
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-0.3905
eV/atom
校正后总能量
-138.5930
eV
原始总能量
-138.5930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
31.7838
总磁矩
10.2988
μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Ni3Ge PuNi5Ge3 Ni5Ge3

计算时间

2024-11-10 13:04:07.240548

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: agm024956567).

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 agm024956567
data_agm024956567
_cell_length_a     9.44895
_cell_length_b     9.44895
_cell_length_c     3.79320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.29424
_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 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.00000 1.00000
  Ni1 Ni 0.38258 0.08626 0.50000 1.00000
  Ni2 Ni 0.91374 0.29632 0.50000 1.00000
  Ni3 Ni 0.70368 0.61742 0.50000 1.00000
  Ni4 Ni 0.22327 0.75926 0.50000 1.00000
  Ni5 Ni 0.24074 0.46401 0.50000 1.00000
  Ni6 Ni 0.53599 0.77673 0.50000 1.00000
  Ni7 Ni 0.46560 0.94759 0.00000 1.00000
  Ni8 Ni 0.05241 0.51801 0.00000 1.00000
  Ni9 Ni 0.48199 0.53440 0.00000 1.00000
  Ni10 Ni 0.28221 0.21672 0.00000 1.00000
  Ni11 Ni 0.78328 0.06549 0.00000 1.00000
  Ni12 Ni 0.93451 0.71779 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.20986 0.93543 0.00000 1.00000
  Ge3 Ge 0.06457 0.27442 0.00000 1.00000
  Ge4 Ge 0.72558 0.79014 0.00000 1.00000
  Ge5 Ge 0.43661 0.36513 0.50000 1.00000
  Ge6 Ge 0.63487 0.07148 0.50000 1.00000
  Ge7 Ge 0.92852 0.56339 0.50000 1.00000
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