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Pu2U4P3N2

Alexandria ALEX

Alex-ID: agm004490965 · 空间群: I4/mmm (#139)

基础信息

化学式
Pu2U4P3N2
Alex-ID
agm004490965
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
231.15
ų
晶胞参数 a
4.7460
Å
晶胞参数 b
4.7460
Å
晶胞参数 c
10.7966
Å
α 角
102.70
°
β 角
102.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2U4P3N2
Pu
2.00 · 18.2%
U
4.00 · 36.4%
P
3.00 · 27.3%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.9881
eV/atom
形成能
-0.1683
eV/atom
校正后总能量
-107.8020
eV
原始总能量
-107.8020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.6710
总磁矩
2.2293
μB

其他信息

原型 ID

A2B2C3D4_57_spg139

分解产物

Pu5UP6 Pu4P3 U2P UN

计算时间

2022-06-18 04:08:50.506810

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: agm004490965).

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 agm004490965
data_agm004490965
_cell_length_a     4.74603
_cell_length_b     4.74603
_cell_length_c     10.79661
_cell_angle_alpha  102.69685
_cell_angle_beta   102.69685
_cell_angle_gamma  90.00000
_cell_volume       231.14517
_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 0.11998 0.11998 0.23997 1.00000
  Pu2 Pu 0.88002 0.88002 0.76003 1.00000
  U1 U 0.15931 0.65931 0.31863 1.00000
  U2 U 0.65931 0.15931 0.31863 1.00000
  U3 U 0.34069 0.84069 0.68137 1.00000
  U4 U 0.84069 0.34069 0.68137 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75616 0.75615 0.51231 1.00000
  P3 P 0.24384 0.24385 0.48769 1.00000
  N1 N 0.67176 0.67176 0.34351 1.00000
  N2 N 0.32824 0.32824 0.65649 1.00000
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