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K5Np2O12

Alexandria ALEX

Alex-ID: agm005669671 · 空间群: P-1 (#2)

基础信息

化学式
K5Np2O12
Alex-ID
agm005669671
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
374.09
ų
晶胞参数 a
6.5771
Å
晶胞参数 b
8.6128
Å
晶胞参数 c
7.4130
Å
α 角
73.24
°
β 角
68.50
°
γ 角
84.36
°

组成

元素组成(原子分数)
组成信息
化学式
K5Np2O12
K
5.00 · 26.3%
Np
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
-2.3616
eV/atom
校正后总能量
-135.7615
eV
原始总能量
-127.3340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
13.7315
总磁矩
1.1390
μB

其他信息

原型 ID

A2B5C12_478_spg2

分解产物

K5Np3O12 K3NpO6 KO4

计算时间

2023-06-27 15:41:57.801724

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: agm005669671).

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 agm005669671
data_agm005669671
_cell_length_a     6.57707
_cell_length_b     8.61284
_cell_length_c     7.41296
_cell_angle_alpha  73.23503
_cell_angle_beta   68.50202
_cell_angle_gamma  84.36238
_cell_volume       374.08998
_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 0.99850 0.19393 0.28674 1.00000
  K2 K 0.49860 0.46249 0.25299 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.50140 0.53751 0.74701 1.00000
  K5 K 0.00150 0.80607 0.71326 1.00000
  Np1 Np 0.99484 0.75117 0.24060 1.00000
  Np2 Np 0.00516 0.24883 0.75940 1.00000
  O1 O 0.90050 0.02277 0.06878 1.00000
  O2 O 0.25539 0.21364 0.54191 1.00000
  O3 O 0.25782 0.67305 0.06541 1.00000
  O4 O 0.83321 0.12955 0.68183 1.00000
  O5 O 0.81974 0.67482 0.12536 1.00000
  O6 O 0.93162 0.46454 0.46842 1.00000
  O7 O 0.06838 0.53546 0.53158 1.00000
  O8 O 0.16679 0.87045 0.31817 1.00000
  O9 O 0.18026 0.32518 0.87464 1.00000
  O10 O 0.74461 0.78636 0.45809 1.00000
  O11 O 0.74218 0.32695 0.93459 1.00000
  O12 O 0.09950 0.97723 0.93122 1.00000
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