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K2Pu2Mn3O10

Alexandria ALEX

Alex-ID: agm009089902 · 空间群: I4/mmm (#139)

基础信息

化学式
K2Pu2Mn3O10
Alex-ID
agm009089902
元素数
4
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
215.73
ų
晶胞参数 a
14.7770
Å
晶胞参数 b
14.7770
Å
晶胞参数 c
14.7770
Å
α 角
165.01
°
β 角
165.01
°
γ 角
21.26
°

组成

元素组成(原子分数)
组成信息
化学式
K2Pu2Mn3O10
K
2.00 · 11.8%
Pu
2.00 · 11.8%
Mn
3.00 · 17.6%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.2887
eV/atom
形成能
-2.3177
eV/atom
校正后总能量
-147.3602
eV
原始总能量
-135.2948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
10.3002
总磁矩
0.8688
μB

其他信息

原型 ID

A2B2C3D10_2_spg139

分解产物

KPuO3 Mn3O4

计算时间

2024-07-04 13:30:47.026191

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: agm009089902).

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 agm009089902
data_agm009089902
_cell_length_a     14.77697
_cell_length_b     14.77697
_cell_length_c     14.77697
_cell_angle_alpha  165.01370
_cell_angle_beta   165.01370
_cell_angle_gamma  21.25514
_cell_volume       215.72874
_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 0.29253 0.29253 0.00000 1.00000
  K2 K 0.70747 0.70747 0.00000 1.00000
  Pu1 Pu 0.43084 0.43084 0.00000 1.00000
  Pu2 Pu 0.56916 0.56916 0.00000 1.00000
  Mn1 Mn 0.13596 0.13596 0.00000 1.00000
  Mn2 Mn 0.86404 0.86404 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62251 0.12251 0.50000 1.00000
  O2 O 0.12251 0.62251 0.50000 1.00000
  O3 O 0.37749 0.87749 0.50000 1.00000
  O4 O 0.87749 0.37749 0.50000 1.00000
  O5 O 0.19696 0.19696 0.00000 1.00000
  O6 O 0.80304 0.80304 0.00000 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.93516 0.93516 0.00000 1.00000
  O9 O 0.06484 0.06484 0.00000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
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