K3NpO8

Alexandria ALEX

Alex-ID: agm005231863 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3NpO8

Alex-ID

agm005231863

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

435.79

Å³

晶胞参数 a

8.9136

晶胞参数 b

6.7854

晶胞参数 c

8.3638

α 角

59.48

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3NpO8

6.00 · 25.0%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0122

eV/atom

形成能

-2.1344

eV/atom

校正后总能量

-163.0508

原始总能量

-151.8141

电子结构

间接带隙

0.0914

直接带隙

0.1666

费米能级态密度

7.9386

总磁矩

4.0207

μB

其他信息

原型 ID

AB3C8_530_spg14

分解产物

K5Np3O12 K3NpO6 KO4

计算时间

2023-05-10 04:10:11.607026

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: agm005231863).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005231863
data_agm005231863
_cell_length_a     8.91360
_cell_length_b     6.78542
_cell_length_c     8.36379
_cell_angle_alpha  59.48391
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.79377
_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
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.27758 0.57090 0.43104 1.00000
  K4 K 0.77758 0.42910 0.06896 1.00000
  K5 K 0.72242 0.42910 0.56896 1.00000
  K6 K 0.22242 0.57090 0.93104 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.55646 0.68354 0.81147 1.00000
  O2 O 0.05646 0.31646 0.68853 1.00000
  O3 O 0.44354 0.31646 0.18853 1.00000
  O4 O 0.94354 0.68354 0.31147 1.00000
  O5 O 0.29802 0.89480 0.54643 1.00000
  O6 O 0.79802 0.10520 0.95357 1.00000
  O7 O 0.70198 0.10520 0.45357 1.00000
  O8 O 0.20198 0.89480 0.04643 1.00000
  O9 O 0.53550 0.82558 0.38384 1.00000
  O10 O 0.03550 0.17442 0.11616 1.00000
  O11 O 0.46450 0.17442 0.61616 1.00000
  O12 O 0.96450 0.82558 0.88384 1.00000
  O13 O 0.52199 0.48202 0.82611 1.00000
  O14 O 0.02199 0.51798 0.67389 1.00000
  O15 O 0.47801 0.51798 0.17389 1.00000
  O16 O 0.97801 0.48202 0.32611 1.00000

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