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KPu(BO4)2

Alexandria ALEX

Alex-ID: agm004884596 · 空间群: C2/m (#12)

基础信息

化学式
KPu(BO4)2
Alex-ID
agm004884596
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
158.60
ų
晶胞参数 a
5.0559
Å
晶胞参数 b
5.0559
Å
晶胞参数 c
7.5357
Å
α 角
70.36
°
β 角
70.36
°
γ 角
63.71
°

组成

元素组成(原子分数)
组成信息
化学式
KPu(BO4)2
K
1.00 · 8.3%
Pu
1.00 · 8.3%
B
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1626
eV/atom
形成能
-2.4467
eV/atom
校正后总能量
-97.8145
eV
原始总能量
-92.1962
eV

电子结构

间接带隙
0.1112
eV
直接带隙
0.1516
eV
费米能级态密度
2.8932
总磁矩
0.9715
μB

其他信息

原型 ID

ABC2D8_209_spg12

分解产物

KB5O8 KO12 KPuO4 PuO3

计算时间

2022-08-10 07:22:58.836895

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: agm004884596).

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 agm004884596
data_agm004884596
_cell_length_a     5.05585
_cell_length_b     5.05585
_cell_length_c     7.53574
_cell_angle_alpha  70.35590
_cell_angle_beta   70.35590
_cell_angle_gamma  63.70865
_cell_volume       158.59737
_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
  B1 B 0.56916 0.56916 0.22575 1.00000
  B2 B 0.43084 0.43084 0.77425 1.00000
  O1 O 0.74315 0.28987 0.79895 1.00000
  O2 O 0.74884 0.74884 0.09021 1.00000
  O3 O 0.58403 0.58403 0.42011 1.00000
  O4 O 0.41597 0.41597 0.57989 1.00000
  O5 O 0.25116 0.25116 0.90979 1.00000
  O6 O 0.28987 0.74315 0.79895 1.00000
  O7 O 0.71013 0.25685 0.20105 1.00000
  O8 O 0.25685 0.71013 0.20105 1.00000
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