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PuAlFe

Alexandria ALEX

Alex-ID: agm005641554 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式
PuAlFe
Alex-ID
agm005641554
元素数
3
位点数
12
空间群
Cmme (#67)
晶系
orthorhombic
体积
220.93
ų
晶胞参数 a
4.8738
Å
晶胞参数 b
4.8738
Å
晶胞参数 c
9.9766
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.21
°

组成

元素组成（原子分数）
组成信息
化学式
PuAlFe
Pu
4.00 · 33.3%
Al
4.00 · 33.3%
Fe
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1466
eV/atom
形成能
-0.1247
eV/atom
校正后总能量
-107.6574
eV
原始总能量
-107.6574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
27.8225
总磁矩
16.3746
μB

其他信息

原型 ID

ABC_10786_spg67

分解产物

PuAlFe

计算时间

2023-06-16 20:38:41.869671

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: agm005641554).

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 agm005641554
data_agm005641554
_cell_length_a     4.87379
_cell_length_b     4.87379
_cell_length_c     9.97663
_cell_angle_alpha  90.00007
_cell_angle_beta   89.99993
_cell_angle_gamma  111.20913
_cell_volume       220.93102
_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 0.24851 0.24851 0.69055 1.00000
  Pu2 Pu 0.74851 0.74851 0.80945 1.00000
  Pu3 Pu 0.25149 0.25149 0.19055 1.00000
  Pu4 Pu 0.75149 0.75149 0.30945 1.00000
  Al1 Al 0.75062 0.24938 0.00000 1.00000
  Al2 Al 0.24938 0.75062 1.00000 1.00000
  Al3 Al 0.25062 0.74938 0.50000 1.00000
  Al4 Al 0.74938 0.25062 0.50000 1.00000
  Fe1 Fe 0.25116 0.25116 0.93754 1.00000
  Fe2 Fe 0.24884 0.24884 0.43754 1.00000
  Fe3 Fe 0.74884 0.74884 0.06246 1.00000
  Fe4 Fe 0.75116 0.75116 0.56246 1.00000
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