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Pm2PuO6

Alexandria ALEX

Alex-ID: agm097883449 · 空间群: Pm (#6)

基础信息

化学式
Pm2PuO6
Alex-ID
agm097883449
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
154.91
ų
晶胞参数 a
4.1089
Å
晶胞参数 b
4.1102
Å
晶胞参数 c
9.1739
Å
α 角
90.00
°
β 角
90.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2PuO6
Pm
2.00 · 22.2%
Pu
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1200
eV/atom
形成能
-3.4422
eV/atom
校正后总能量
-84.5622
eV
原始总能量
-80.3485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
3.7987
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C6_3782_spg44

分解产物

Pm6PuO12 PmPuO5 PmPuO4

计算时间

2025-04-07 04:12:32

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: agm097883449).

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 agm097883449
data_agm097883449
_cell_length_a     4.10889
_cell_length_b     4.11015
_cell_length_c     9.17394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.83998
_cell_angle_gamma  90.00000
_cell_volume       154.91429
_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
  Pm1 Pm 0.43482 0.00000 0.12162 1.00000
  Pm2 Pm 0.93989 0.50000 0.37761 1.00000
  Pu1 Pu 0.45171 0.50000 0.75014 1.00000
  O1 O 0.45912 0.50000 0.96822 1.00000
  O2 O 0.44435 0.50000 0.53203 1.00000
  O3 O 0.44936 0.00000 0.77133 1.00000
  O4 O 0.43399 0.50000 0.24975 1.00000
  O5 O 0.95088 0.50000 0.72953 1.00000
  O6 O 0.93587 0.00000 0.24975 1.00000
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