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K5Pu2F12

Alexandria ALEX

Alex-ID: agm005653797 · 空间群: C2/m (#12)

基础信息

化学式
K5Pu2F12
Alex-ID
agm005653797
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
358.55
ų
晶胞参数 a
7.5532
Å
晶胞参数 b
7.9705
Å
晶胞参数 c
7.9705
Å
α 角
60.88
°
β 角
63.47
°
γ 角
63.47
°

组成

元素组成(原子分数)
组成信息
化学式
K5Pu2F12
K
5.00 · 26.3%
Pu
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-3.4457
eV/atom
校正后总能量
-116.6900
eV
原始总能量
-116.6900
eV

电子结构

间接带隙
0.0073
eV
直接带隙
0.0112
eV
费米能级态密度
20.4721
总磁矩
9.0000
μB

其他信息

原型 ID

A2B5C12_123_spg12

分解产物

K2PuF6 K2PuF5 KF

计算时间

2023-06-23 06:35:22.568745

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: agm005653797).

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 agm005653797
data_agm005653797
_cell_length_a     7.55320
_cell_length_b     7.97049
_cell_length_c     7.97049
_cell_angle_alpha  60.88156
_cell_angle_beta   63.46876
_cell_angle_gamma  63.46876
_cell_volume       358.54916
_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 0.00394 0.26884 0.26884 1.00000
  K2 K 0.52141 0.29556 0.29556 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.47859 0.70444 0.70444 1.00000
  K5 K 0.99606 0.73116 0.73116 1.00000
  Pu1 Pu 0.00000 0.75279 0.24721 1.00000
  Pu2 Pu 1.00000 0.24721 0.75279 1.00000
  F1 F 0.19794 0.92230 0.92230 1.00000
  F2 F 0.24196 0.10194 0.52260 1.00000
  F3 F 0.24196 0.52260 0.10194 1.00000
  F4 F 0.82067 0.11812 0.70211 1.00000
  F5 F 0.82067 0.70211 0.11812 1.00000
  F6 F 0.83054 0.50127 0.50127 1.00000
  F7 F 0.16946 0.49873 0.49873 1.00000
  F8 F 0.17933 0.88188 0.29789 1.00000
  F9 F 0.17933 0.29789 0.88188 1.00000
  F10 F 0.75804 0.89806 0.47740 1.00000
  F11 F 0.75804 0.47740 0.89806 1.00000
  F12 F 0.80206 0.07770 0.07770 1.00000
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