Np(IO3)2

Alexandria ALEX

Alex-ID: agm005263067 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Np(IO3)2

Alex-ID

agm005263067

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

931.73

Å³

晶胞参数 a

5.2636

晶胞参数 b

13.3046

晶胞参数 c

13.3046

α 角

90.00

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

Np(IO3)2

4.00 · 11.1%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0978

eV/atom

形成能

-1.7027

eV/atom

校正后总能量

-244.4568

原始总能量

-227.6018

电子结构

间接带隙

0.3533

直接带隙

0.3533

费米能级态密度

7.6356

总磁矩

4.0009

μB

其他信息

原型 ID

AB2C6_6056_spg86

分解产物

NpO3 I2O5 I

计算时间

2024-10-10 12:49:47

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: agm005263067).

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 agm005263067
data_agm005263067
_cell_length_a     5.26362
_cell_length_b     13.30463
_cell_length_c     13.30463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       931.72910
_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
  Np1 Np 0.25000 0.25000 0.25000 1.00000
  Np2 Np 0.25000 0.75000 0.75000 1.00000
  Np3 Np 0.75000 0.25000 0.75000 1.00000
  Np4 Np 0.75000 0.75000 0.25000 1.00000
  I1 I 0.25139 0.03079 0.75341 1.00000
  I2 I 0.25139 0.96921 0.24659 1.00000
  I3 I 0.75139 0.74659 0.53079 1.00000
  I4 I 0.24861 0.46921 0.74659 1.00000
  I5 I 0.75139 0.25341 0.46921 1.00000
  I6 I 0.24861 0.53079 0.25341 1.00000
  I7 I 0.74861 0.75341 0.96921 1.00000
  I8 I 0.74861 0.24659 0.03079 1.00000
  O1 O 0.56492 0.59765 0.26206 1.00000
  O2 O 0.56492 0.40235 0.73794 1.00000
  O3 O 0.06492 0.23794 0.09765 1.00000
  O4 O 0.93508 0.90235 0.23794 1.00000
  O5 O 0.06492 0.76206 0.90235 1.00000
  O6 O 0.93508 0.09765 0.76206 1.00000
  O7 O 0.43508 0.26206 0.40235 1.00000
  O8 O 0.43508 0.73794 0.59765 1.00000
  O9 O 0.53804 0.19602 0.18929 1.00000
  O10 O 0.53804 0.80398 0.81071 1.00000
  O11 O 0.03804 0.31071 0.69602 1.00000
  O12 O 0.96196 0.30398 0.31071 1.00000
  O13 O 0.03804 0.68929 0.30398 1.00000
  O14 O 0.96196 0.69602 0.68929 1.00000
  O15 O 0.46196 0.18929 0.80398 1.00000
  O16 O 0.46196 0.81071 0.19602 1.00000
  O17 O 0.11525 0.09769 0.28611 1.00000
  O18 O 0.11525 0.90231 0.71389 1.00000
  O19 O 0.61525 0.21389 0.59769 1.00000
  O20 O 0.38475 0.40231 0.21389 1.00000
  O21 O 0.61525 0.78611 0.40231 1.00000
  O22 O 0.38475 0.59769 0.78611 1.00000
  O23 O 0.88475 0.28611 0.90231 1.00000
  O24 O 0.88475 0.71389 0.09769 1.00000

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