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Pu4Fe6CoGe6

Alexandria ALEX

Alex-ID: agm021309768 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Pu4Fe6CoGe6
Alex-ID
agm021309768
元素数
4
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
272.24
ų
晶胞参数 a
7.0718
Å
晶胞参数 b
7.0718
Å
晶胞参数 c
7.0718
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Pu4Fe6CoGe6
Pu
4.00 · 23.5%
Fe
6.00 · 35.3%
Co
1.00 · 5.9%
Ge
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-0.3043
eV/atom
校正后总能量
-148.1040
eV
原始总能量
-148.1040
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
25.8478
总磁矩
10.5160
μB

其他信息

原型 ID

AB4C6D6_1_spg229

分解产物

Pu3Co2Ge7 PuFeGe Pu3(Fe2Ge)4 Pu(CoGe)2

计算时间

2024-10-26 16:14:43.636984

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: agm021309768).

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 agm021309768
data_agm021309768
_cell_length_a     7.07175
_cell_length_b     7.07175
_cell_length_c     7.07175
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       272.24432
_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 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.25000 0.50000 0.75000 1.00000
  Fe3 Fe 0.50000 0.75000 0.25000 1.00000
  Fe4 Fe 0.50000 0.25000 0.75000 1.00000
  Fe5 Fe 0.75000 0.25000 0.50000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.31612 0.31612 1.00000
  Ge2 Ge 0.31612 0.00000 0.31612 1.00000
  Ge3 Ge 0.68388 0.00000 0.68388 1.00000
  Ge4 Ge 0.00000 0.68388 0.68388 1.00000
  Ge5 Ge 0.31612 0.31612 0.00000 1.00000
  Ge6 Ge 0.68388 0.68388 0.00000 1.00000
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