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Pu2N2O7

Alexandria ALEX

Alex-ID: agm005569844 · 空间群: C2/m (#12)

基础信息

化学式
Pu2N2O7
Alex-ID
agm005569844
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
282.34
ų
晶胞参数 a
6.4589
Å
晶胞参数 b
7.1967
Å
晶胞参数 c
7.1967
Å
α 角
121.50
°
β 角
86.02
°
γ 角
86.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2N2O7
Pu
2.00 · 18.2%
N
2.00 · 18.2%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2041
eV/atom
形成能
-2.1276
eV/atom
校正后总能量
-102.6800
eV
原始总能量
-97.7640
eV

电子结构

间接带隙
0.1698
eV
直接带隙
0.1745
eV
费米能级态密度
6.8057
总磁矩
1.9998
μB

其他信息

原型 ID

A2B2C7_911_spg12

分解产物

N2O Pu2O5 NO2

计算时间

2023-06-06 13:53:10.621401

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: agm005569844).

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 agm005569844
data_agm005569844
_cell_length_a     6.45893
_cell_length_b     7.19674
_cell_length_c     7.19674
_cell_angle_alpha  121.49756
_cell_angle_beta   86.01579
_cell_angle_gamma  86.01577
_cell_volume       282.34071
_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 0.88867 0.29198 0.29198 1.00000
  Pu2 Pu 0.11133 0.70802 0.70802 1.00000
  N1 N 0.50000 0.04441 0.95559 1.00000
  N2 N 0.50000 0.95559 0.04441 1.00000
  O1 O 0.11700 0.85501 0.57239 1.00000
  O2 O 0.88300 0.42761 0.14499 1.00000
  O3 O 0.88300 0.14499 0.42761 1.00000
  O4 O 0.11700 0.57239 0.85501 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.81070 0.57347 0.57347 1.00000
  O7 O 0.18930 0.42653 0.42653 1.00000
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