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Pu2U4Re3

Alexandria ALEX

Alex-ID: agm005656762 · 空间群: C2/m (#12)

基础信息

化学式
Pu2U4Re3
Alex-ID
agm005656762
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
163.02
ų
晶胞参数 a
4.8266
Å
晶胞参数 b
5.4800
Å
晶胞参数 c
8.8166
Å
α 角
124.29
°
β 角
90.00
°
γ 角
116.13
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2U4Re3
Pu
2.00 · 22.2%
U
4.00 · 44.4%
Re
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
0.0393
eV/atom
校正后总能量
-110.8074
eV
原始总能量
-110.8074
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
17.0372
总磁矩
6.8913
μB

其他信息

原型 ID

A2B3C4_365_spg12

分解产物

U2Re Pu Re

计算时间

2023-06-28 01:54:24.987389

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: agm005656762).

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 agm005656762
data_agm005656762
_cell_length_a     4.82663
_cell_length_b     5.47996
_cell_length_c     8.81661
_cell_angle_alpha  124.28796
_cell_angle_beta   89.99999
_cell_angle_gamma  116.12873
_cell_volume       163.01945
_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 0.61183 0.22366 0.27718 1.00000
  Pu2 Pu 0.38817 0.77634 0.72282 1.00000
  U1 U 0.72512 0.45023 0.06133 1.00000
  U2 U 0.27488 0.54977 0.93867 1.00000
  U3 U 0.94329 0.88658 0.61391 1.00000
  U4 U 0.05671 0.11342 0.38609 1.00000
  Re1 Re 0.66437 0.32874 0.66514 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.33563 0.67126 0.33486 1.00000
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