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Pu2I3Cl2

Alexandria ALEX

Alex-ID: agm005555321 · 空间群: C2/m (#12)

基础信息

化学式
Pu2I3Cl2
Alex-ID
agm005555321
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
242.12
ų
晶胞参数 a
4.2704
Å
晶胞参数 b
7.4207
Å
晶胞参数 c
8.2428
Å
α 角
76.03
°
β 角
90.00
°
γ 角
73.30
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2I3Cl2
Pu
2.00 · 28.6%
I
3.00 · 42.9%
Cl
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-1.5738
eV/atom
校正后总能量
-46.8386
eV
原始总能量
-46.8386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
30.0520
总磁矩
11.0000
μB

其他信息

原型 ID

A2B2C3_101_spg12

分解产物

Pu2Cl5 Pu2I5

计算时间

2023-06-12 01:20:40.941090

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: agm005555321).

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 agm005555321
data_agm005555321
_cell_length_a     4.27043
_cell_length_b     7.42065
_cell_length_c     8.24278
_cell_angle_alpha  76.03435
_cell_angle_beta   89.99701
_cell_angle_gamma  73.30204
_cell_volume       242.12262
_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 0.81602 0.36759 0.79798 1.00000
  Pu2 Pu 0.18398 0.63241 0.20202 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.63167 0.73721 0.46034 1.00000
  I3 I 0.36833 0.26279 0.53966 1.00000
  Cl1 Cl 0.80467 0.39064 0.15282 1.00000
  Cl2 Cl 0.19533 0.60936 0.84718 1.00000
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