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Pu3Fe5

Alexandria ALEX

Alex-ID: agm008813541 · 空间群: C2/m (#12)

基础信息

化学式
Pu3Fe5
Alex-ID
agm008813541
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
129.56
ų
晶胞参数 a
10.0099
Å
晶胞参数 b
10.0099
Å
晶胞参数 c
4.2270
Å
α 角
98.19
°
β 角
98.19
°
γ 角
18.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Fe5
Pu
3.00 · 37.5%
Fe
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1696
eV/atom
形成能
0.1092
eV/atom
校正后总能量
-84.4356
eV
原始总能量
-84.4356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
16.9109
总磁矩
2.2936
μB

其他信息

原型 ID

A3B5_25_spg38

分解产物

PuFe2 Pu

计算时间

2024-06-24 11:55:21.493772

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: agm008813541).

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 agm008813541
data_agm008813541
_cell_length_a     10.00986
_cell_length_b     10.00986
_cell_length_c     4.22701
_cell_angle_alpha  98.19411
_cell_angle_beta   98.19411
_cell_angle_gamma  18.00765
_cell_volume       129.56286
_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 0.36622 0.36622 0.33168 1.00000
  Pu2 Pu 0.63378 0.63378 0.66832 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25013 0.25013 0.74948 1.00000
  Fe2 Fe 0.74987 0.74987 0.25052 1.00000
  Fe3 Fe 0.85220 0.85220 0.81697 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Fe5 Fe 0.14780 0.14780 0.18303 1.00000
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