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Pu(AlI4)2

Alexandria ALEX

Alex-ID: agm003523915 · 空间群: C2/m (#12)

基础信息

化学式
Pu(AlI4)2
Alex-ID
agm003523915
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
569.97
ų
晶胞参数 a
7.2016
Å
晶胞参数 b
9.0316
Å
晶胞参数 c
9.0316
Å
α 角
77.98
°
β 角
84.38
°
γ 角
84.38
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(AlI4)2
Pu
1.00 · 9.1%
Al
2.00 · 18.2%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-0.7534
eV/atom
校正后总能量
-42.5119
eV
原始总能量
-42.5119
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
17.8959
总磁矩
6.0062
μB

其他信息

原型 ID

AB2C8_38_spg12

分解产物

PuI3 AlI3 Al

计算时间

2022-03-13 16:03:01.926676

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: agm003523915).

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 agm003523915
data_agm003523915
_cell_length_a     7.20164
_cell_length_b     9.03161
_cell_length_c     9.03161
_cell_angle_alpha  77.98076
_cell_angle_beta   84.37594
_cell_angle_gamma  84.37594
_cell_volume       569.97496
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.34558 0.20079 0.20079 1.00000
  Al2 Al 0.65442 0.79921 0.79921 1.00000
  I1 I 0.75532 0.07469 0.70848 1.00000
  I2 I 0.24468 0.29152 0.92531 1.00000
  I3 I 0.70848 0.19627 0.19627 1.00000
  I4 I 0.29152 0.80373 0.80373 1.00000
  I5 I 0.75532 0.70848 0.07469 1.00000
  I6 I 0.24468 0.92531 0.29152 1.00000
  I7 I 0.20368 0.37404 0.37404 1.00000
  I8 I 0.79632 0.62596 0.62596 1.00000
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