导航

HEAS Data Platform · 材料科学计算数据库

Pu3O2

Alexandria ALEX

Alex-ID: agm005249801 · 空间群: R-3c (#167)

基础信息

化学式
Pu3O2
Alex-ID
agm005249801
元素数
2
位点数
10
空间群
R-3c (#167)
晶系
trigonal
体积
186.77
ų
晶胞参数 a
6.6751
Å
晶胞参数 b
6.6751
Å
晶胞参数 c
6.6751
Å
α 角
55.19
°
β 角
55.19
°
γ 角
55.19
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3O2
Pu
6.00 · 60.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2054
eV/atom
形成能
-2.1010
eV/atom
校正后总能量
-126.8346
eV
原始总能量
-124.0255
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
35.8440
总磁矩
36.3990
μB

其他信息

原型 ID

A2B3_28_spg15

分解产物

Pu2O3 Pu

计算时间

2023-04-21 07:31:14.424604

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: agm005249801).

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 agm005249801
data_agm005249801
_cell_length_a     6.67505
_cell_length_b     6.67505
_cell_length_c     6.67505
_cell_angle_alpha  55.18596
_cell_angle_beta   55.18596
_cell_angle_gamma  55.18596
_cell_volume       186.76689
_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 0.25000 0.91785 0.58215 1.00000
  Pu2 Pu 0.58215 0.25000 0.91785 1.00000
  Pu3 Pu 0.91785 0.58215 0.25000 1.00000
  Pu4 Pu 0.08215 0.41785 0.75000 1.00000
  Pu5 Pu 0.41785 0.75000 0.08215 1.00000
  Pu6 Pu 0.75000 0.08215 0.41785 1.00000
  O1 O 0.83794 0.83794 0.83794 1.00000
  O2 O 0.66206 0.66206 0.66206 1.00000
  O3 O 0.33794 0.33794 0.33794 1.00000
  O4 O 0.16206 0.16206 0.16206 1.00000
获取直接链接