Na2Sr2PuO6

Alexandria ALEX

Alex-ID: agm004572076 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na2Sr2PuO6

Alex-ID

agm004572076

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

193.97

Å³

晶胞参数 a

6.2176

晶胞参数 b

6.2176

晶胞参数 c

5.9475

α 角

97.52

β 角

97.52

γ 角

119.15

组成

元素组成（原子分数）

组成信息

化学式

Na2Sr2PuO6

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0691

eV/atom

形成能

-2.8194

eV/atom

校正后总能量

-81.1120

原始总能量

-76.8982

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

7.3856

总磁矩

2.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Na4PuO5 Sr3PuO6 SrO

计算时间

2022-06-24 17:47:59.968643

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: agm004572076).

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 agm004572076
data_agm004572076
_cell_length_a     6.21758
_cell_length_b     6.21758
_cell_length_c     5.94750
_cell_angle_alpha  97.51902
_cell_angle_beta   97.51902
_cell_angle_gamma  119.15350
_cell_volume       193.97375
_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
  Na1 Na 0.85719 0.14281 0.00000 1.00000
  Na2 Na 0.14281 0.85719 0.00000 1.00000
  Sr1 Sr 0.33665 0.66335 0.50000 1.00000
  Sr2 Sr 0.66335 0.33665 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78169 0.78169 0.70481 1.00000
  O2 O 0.03836 0.33025 0.69573 1.00000
  O3 O 0.21831 0.21831 0.29519 1.00000
  O4 O 0.33025 0.03836 0.69573 1.00000
  O5 O 0.96164 0.66975 0.30427 1.00000
  O6 O 0.66975 0.96164 0.30427 1.00000

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