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KPu2IO8

Alexandria ALEX

Alex-ID: agm004904662 · 空间群: P-1 (#2)

基础信息

化学式
KPu2IO8
Alex-ID
agm004904662
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
226.71
ų
晶胞参数 a
5.4891
Å
晶胞参数 b
6.0691
Å
晶胞参数 c
7.0155
Å
α 角
88.46
°
β 角
88.64
°
γ 角
76.06
°

组成

元素组成(原子分数)
组成信息
化学式
KPu2IO8
K
1.00 · 8.3%
Pu
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1738
eV/atom
形成能
-2.3265
eV/atom
校正后总能量
-98.9001
eV
原始总能量
-93.2818
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
9.7580
总磁矩
3.9996
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

K2Pu3(IO5)4 Pu2O5 K2Pu2O7 I

计算时间

2023-01-03 15:53:47.931503

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: agm004904662).

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 agm004904662
data_agm004904662
_cell_length_a     5.48906
_cell_length_b     6.06912
_cell_length_c     7.01548
_cell_angle_alpha  88.46311
_cell_angle_beta   88.64116
_cell_angle_gamma  76.05954
_cell_volume       226.71082
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50155 0.50269 0.75467 1.00000
  Pu2 Pu 0.49845 0.49731 0.24532 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18778 0.76826 0.21249 1.00000
  O2 O 0.65617 0.62092 0.04029 1.00000
  O3 O 0.76319 0.19191 0.21093 1.00000
  O4 O 0.81222 0.23174 0.78751 1.00000
  O5 O 0.34383 0.37908 0.95971 1.00000
  O6 O 0.23681 0.80809 0.78907 1.00000
  O7 O 0.65210 0.62423 0.53907 1.00000
  O8 O 0.34790 0.37577 0.46093 1.00000
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