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Pu2I3F

Alexandria ALEX

Alex-ID: agm005691802 · 空间群: C2/m (#12)

基础信息

化学式
Pu2I3F
Alex-ID
agm005691802
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
494.34
ų
晶胞参数 a
4.1864
Å
晶胞参数 b
10.3786
Å
晶胞参数 c
12.2846
Å
α 角
103.71
°
β 角
80.19
°
γ 角
78.36
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2I3F
Pu
4.00 · 33.3%
I
6.00 · 50.0%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-1.6373
eV/atom
校正后总能量
-89.1177
eV
原始总能量
-89.1177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
41.5509
总磁矩
24.0000
μB

其他信息

原型 ID

AB2C3_2407_spg12

分解产物

Pu2IF4 PuI2 Pu

计算时间

2023-08-18 11:38:25.683055

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: agm005691802).

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 agm005691802
data_agm005691802
_cell_length_a     4.18639
_cell_length_b     10.37860
_cell_length_c     12.28456
_cell_angle_alpha  103.71384
_cell_angle_beta   80.18935
_cell_angle_gamma  78.36457
_cell_volume       494.34420
_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 0.89637 0.32631 0.88095 1.00000
  Pu2 Pu 0.10363 0.67369 0.11905 1.00000
  Pu3 Pu 0.64594 0.07361 0.63452 1.00000
  Pu4 Pu 0.35406 0.92639 0.36548 1.00000
  I1 I 0.09589 0.99957 0.80866 1.00000
  I2 I 0.90411 0.00043 0.19134 1.00000
  I3 I 0.72130 0.64708 0.91031 1.00000
  I4 I 0.27870 0.35292 0.08969 1.00000
  I5 I 0.87858 0.76532 0.47753 1.00000
  I6 I 0.12142 0.23468 0.52247 1.00000
  F1 F 0.46080 0.29762 0.78078 1.00000
  F2 F 0.53920 0.70238 0.21922 1.00000
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