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K5Pu2Cl12

Alexandria ALEX

Alex-ID: agm005658680 · 空间群: C2/m (#12)

基础信息

化学式
K5Pu2Cl12
Alex-ID
agm005658680
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
675.35
ų
晶胞参数 a
8.3103
Å
晶胞参数 b
9.6802
Å
晶胞参数 c
10.0360
Å
α 角
109.91
°
β 角
90.00
°
γ 角
115.42
°

组成

元素组成(原子分数)
组成信息
化学式
K5Pu2Cl12
K
5.00 · 26.3%
Pu
2.00 · 10.5%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0876
eV/atom
形成能
-2.2082
eV/atom
校正后总能量
-91.1772
eV
原始总能量
-91.1772
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
24.4697
总磁矩
8.8459
μB

其他信息

原型 ID

A2B5C12_4_spg12

分解产物

K2PuCl6 K3PuCl6

计算时间

2023-06-23 04:56:15.938333

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: agm005658680).

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 agm005658680
data_agm005658680
_cell_length_a     8.31030
_cell_length_b     9.68022
_cell_length_c     10.03604
_cell_angle_alpha  109.91402
_cell_angle_beta   90.00000
_cell_angle_gamma  115.41943
_cell_volume       675.35471
_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 0.27731 0.55463 0.58896 1.00000
  K2 K 0.32330 0.64660 0.20966 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.67670 0.35340 0.79034 1.00000
  K5 K 0.72269 0.44537 0.41104 1.00000
  Pu1 Pu 0.74985 0.00000 0.00000 1.00000
  Pu2 Pu 0.25015 0.00000 0.00000 1.00000
  Cl1 Cl 0.01962 0.03924 0.18339 1.00000
  Cl2 Cl 0.10228 0.68727 0.94065 1.00000
  Cl3 Cl 0.58499 0.68727 0.94065 1.00000
  Cl4 Cl 0.10834 0.71440 0.44282 1.00000
  Cl5 Cl 0.60606 0.71440 0.44282 1.00000
  Cl6 Cl 0.48375 0.96751 0.81448 1.00000
  Cl7 Cl 0.51625 0.03249 0.18552 1.00000
  Cl8 Cl 0.89166 0.28560 0.55718 1.00000
  Cl9 Cl 0.39394 0.28560 0.55718 1.00000
  Cl10 Cl 0.89772 0.31273 0.05935 1.00000
  Cl11 Cl 0.41501 0.31273 0.05935 1.00000
  Cl12 Cl 0.98038 0.96076 0.81661 1.00000
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