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Sr2PuI9

Alexandria ALEX

Alex-ID: agm101213932 · 空间群: P1 (#1)

基础信息

化学式
Sr2PuI9
Alex-ID
agm101213932
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
652.63
ų
晶胞参数 a
4.6552
Å
晶胞参数 b
13.8972
Å
晶胞参数 c
12.9591
Å
α 角
126.86
°
β 角
76.80
°
γ 角
99.45
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2PuI9
Sr
2.00 · 16.7%
Pu
1.00 · 8.3%
I
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-1.1503
eV/atom
校正后总能量
-45.4662
eV
原始总能量
-45.4662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0198
eV
费米能级态密度
13.1763
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C9_597_spg1

分解产物

PuI3 I SrI2

计算时间

2025-05-21 09:49:54

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: agm101213932).

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 agm101213932
data_agm101213932
_cell_length_a     4.65518
_cell_length_b     13.89715
_cell_length_c     12.95912
_cell_angle_alpha  126.86285
_cell_angle_beta   76.79632
_cell_angle_gamma  99.44524
_cell_volume       652.63409
_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 0.63921 0.51631 0.40935 1.00000
  Sr2 Sr 0.83285 0.29047 0.64338 1.00000
  Pu1 Pu 0.81502 0.83083 0.14936 1.00000
  I1 I 0.21090 0.83101 0.31246 1.00000
  I2 I 0.83771 0.10700 0.31970 1.00000
  I3 I 0.42668 0.45072 0.61949 1.00000
  I4 I 0.14262 0.70758 0.54977 1.00000
  I5 I 0.23386 0.17826 0.71272 1.00000
  I6 I 0.41663 0.82048 0.97920 1.00000
  I7 I 0.16146 0.29433 0.21528 1.00000
  I8 I 0.80987 0.54563 0.97822 1.00000
  I9 I 0.47318 0.42737 0.11108 1.00000
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