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PuAl11Fe

Alexandria ALEX

Alex-ID: agm005705488 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PuAl11Fe
Alex-ID
agm005705488
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
214.39
ų
晶胞参数 a
5.1733
Å
晶胞参数 b
7.0283
Å
晶胞参数 c
6.7952
Å
α 角
82.44
°
β 角
67.63
°
γ 角
69.78
°

组成

元素组成（原子分数）
组成信息
化学式
PuAl11Fe
Pu
1.00 · 7.7%
Al
11.00 · 84.6%
Fe
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.1721
eV/atom
校正后总能量
-66.2324
eV
原始总能量
-66.2324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.9589
总磁矩
5.7971
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Pu(Al5Fe)2 PuAl3 Al

计算时间

2023-06-29 13:56:02.035378

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: agm005705488).

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 agm005705488
data_agm005705488
_cell_length_a     5.17334
_cell_length_b     7.02830
_cell_length_c     6.79516
_cell_angle_alpha  82.43955
_cell_angle_beta   67.62520
_cell_angle_gamma  69.77921
_cell_volume       214.38828
_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
  Al1 Al 0.29034 0.22531 0.21095 1.00000
  Al2 Al 0.70966 0.77469 0.78905 1.00000
  Al3 Al 0.49871 0.77469 0.21095 1.00000
  Al4 Al 0.50129 0.22531 0.78905 1.00000
  Al5 Al 0.36532 0.63919 0.65872 1.00000
  Al6 Al 0.63468 0.36081 0.34128 1.00000
  Al7 Al 0.97596 0.36081 0.65872 1.00000
  Al8 Al 0.02404 0.63919 0.34128 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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