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KPu(HCl4)2

Alexandria ALEX

Alex-ID: agm004913151 · 空间群: P-1 (#2)

基础信息

化学式
KPu(HCl4)2
Alex-ID
agm004913151
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
392.52
ų
晶胞参数 a
7.0148
Å
晶胞参数 b
7.4875
Å
晶胞参数 c
9.0527
Å
α 角
123.90
°
β 角
92.07
°
γ 角
84.18
°

组成

元素组成(原子分数)
组成信息
化学式
KPu(HCl4)2
K
1.00 · 8.3%
Pu
1.00 · 8.3%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-1.6345
eV/atom
校正后总能量
-51.5585
eV
原始总能量
-51.5585
eV

电子结构

间接带隙
0.0295
eV
直接带隙
0.0350
eV
费米能级态密度
10.9381
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D8_617_spg2

分解产物

KPuCl6 HCl

计算时间

2023-03-28 15:43:18.573256

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: agm004913151).

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 agm004913151
data_agm004913151
_cell_length_a     7.01478
_cell_length_b     7.48752
_cell_length_c     9.05270
_cell_angle_alpha  123.89534
_cell_angle_beta   92.07290
_cell_angle_gamma  84.17856
_cell_volume       392.51869
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30485 0.45547 0.65263 1.00000
  H2 H 0.69515 0.54453 0.34737 1.00000
  Cl1 Cl 0.17530 0.77749 0.10165 1.00000
  Cl2 Cl 0.74433 0.75071 0.87964 1.00000
  Cl3 Cl 0.82165 0.23353 0.30542 1.00000
  Cl4 Cl 0.82470 0.22251 0.89835 1.00000
  Cl5 Cl 0.25567 0.24929 0.12036 1.00000
  Cl6 Cl 0.17835 0.76647 0.69458 1.00000
  Cl7 Cl 0.62600 0.72771 0.37033 1.00000
  Cl8 Cl 0.37400 0.27229 0.62967 1.00000
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