SrPu4O12

Alexandria ALEX

Alex-ID: agm006008002 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

SrPu4O12

Alex-ID

agm006008002

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

289.30

Å³

晶胞参数 a

7.2165

晶胞参数 b

7.2165

晶胞参数 c

7.2165

α 角

109.36

β 角

109.73

γ 角

109.32

组成

元素组成（原子分数）

组成信息

化学式

SrPu4O12

1.00 · 5.9%

4.00 · 23.5%

12.00 · 70.6%

能量与稳定性

凸包上方能量

0.0459

eV/atom

形成能

-3.1858

eV/atom

校正后总能量

-172.6749

原始总能量

-164.2474

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

13.4694

总磁矩

10.0000

μB

其他信息

原型 ID

AB4C12_76_spg229

分解产物

SrPuO4 Pu2O5 PuO3

计算时间

2023-08-08 11:47:05.829505

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: agm006008002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006008002
data_agm006008002
_cell_length_a     7.21647
_cell_length_b     7.21647
_cell_length_c     7.21647
_cell_angle_alpha  109.36061
_cell_angle_beta   109.73086
_cell_angle_gamma  109.32251
_cell_volume       289.29841
_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
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.22132 0.74068 0.96201 1.00000
  O2 O 0.01936 0.74020 0.27916 1.00000
  O3 O 0.46104 0.74020 0.72084 1.00000
  O4 O 0.26081 0.02217 0.76136 1.00000
  O5 O 0.73919 0.50056 0.76136 1.00000
  O6 O 0.22132 0.25932 0.48064 1.00000
  O7 O 0.77868 0.74068 0.51936 1.00000
  O8 O 0.73919 0.97783 0.23864 1.00000
  O9 O 0.26081 0.49944 0.23864 1.00000
  O10 O 0.53896 0.25980 0.27916 1.00000
  O11 O 0.98064 0.25980 0.72084 1.00000
  O12 O 0.77868 0.25932 0.03799 1.00000

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