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Pu(US3)2

Alexandria ALEX

Alex-ID: agm097221002 · 空间群: C2 (#5)

基础信息

化学式
Pu(US3)2
Alex-ID
agm097221002
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
232.89
ų
晶胞参数 a
5.3190
Å
晶胞参数 b
5.3168
Å
晶胞参数 c
8.5228
Å
α 角
80.74
°
β 角
80.79
°
γ 角
81.36
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(US3)2
Pu
1.00 · 11.1%
U
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1606
eV/atom
形成能
-1.7218
eV/atom
校正后总能量
-77.1692
eV
原始总能量
-73.1884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
21.9835
总磁矩
-2.0762
μB

其他信息

原型 ID

AB2C6_3936_spg12

分解产物

Pu2US5 PuU3S8 Pu(US4)3

计算时间

2025-04-07 08:49:56

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: agm097221002).

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 agm097221002
data_agm097221002
_cell_length_a     5.31898
_cell_length_b     5.31681
_cell_length_c     8.52276
_cell_angle_alpha  80.73963
_cell_angle_beta   80.79009
_cell_angle_gamma  81.36275
_cell_volume       232.89303
_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 0.64406 0.35555 0.75025 1.00000
  U1 U 0.05130 0.33687 0.12865 1.00000
  U2 U 0.66368 0.94844 0.37140 1.00000
  S1 S 0.55380 0.31351 0.08625 1.00000
  S2 S 0.68901 0.44549 0.41423 1.00000
  S3 S 0.12394 0.38211 0.81684 1.00000
  S4 S 0.98927 0.83376 0.10129 1.00000
  S5 S 0.61771 0.87587 0.68322 1.00000
  S6 S 0.16724 0.00840 0.39788 1.00000
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