Np(IO3)4

Alexandria ALEX

Alex-ID: agm005236519 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Np(IO3)4

Alex-ID

agm005236519

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

561.78

Å³

晶胞参数 a

10.2377

晶胞参数 b

10.2377

晶胞参数 c

5.3599

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)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0729

eV/atom

形成能

-1.2491

eV/atom

校正后总能量

-199.7475

原始总能量

-182.8926

电子结构

间接带隙

0.3521

直接带隙

0.3585

费米能级态密度

6.3638

总磁矩

6.0000

μB

其他信息

原型 ID

AB4C12_35_spg86

分解产物

NpO3 I2O5 I

计算时间

2024-10-14 10:17:43

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: agm005236519).

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 agm005236519
data_agm005236519
_cell_length_a     10.23773
_cell_length_b     10.23773
_cell_length_c     5.35994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.78133
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  I1 I 0.77047 0.49913 0.46929 1.00000
  I2 I 0.99913 0.72953 0.96929 1.00000
  I3 I 0.27047 0.99913 0.03071 1.00000
  I4 I 0.72953 0.00087 0.03071 1.00000
  I5 I 0.22953 0.50087 0.46929 1.00000
  I6 I 0.00087 0.27047 0.96929 1.00000
  I7 I 0.49913 0.22953 0.53071 1.00000
  I8 I 0.50087 0.77047 0.53071 1.00000
  O1 O 0.14895 0.92951 0.80708 1.00000
  O2 O 0.61927 0.89969 0.49077 1.00000
  O3 O 0.11927 0.39969 0.00923 1.00000
  O4 O 0.39969 0.88073 0.99077 1.00000
  O5 O 0.10031 0.61927 0.50923 1.00000
  O6 O 0.42434 0.30845 0.80561 1.00000
  O7 O 0.89969 0.38073 0.50923 1.00000
  O8 O 0.80845 0.07566 0.30561 1.00000
  O9 O 0.92951 0.85105 0.19292 1.00000
  O10 O 0.92434 0.80845 0.69439 1.00000
  O11 O 0.88073 0.60031 0.00923 1.00000
  O12 O 0.35105 0.57049 0.69292 1.00000
  O13 O 0.57566 0.69155 0.80561 1.00000
  O14 O 0.69155 0.42434 0.19439 1.00000
  O15 O 0.07049 0.14895 0.19292 1.00000
  O16 O 0.30845 0.57566 0.19439 1.00000
  O17 O 0.85105 0.07049 0.80708 1.00000
  O18 O 0.57049 0.64895 0.30708 1.00000
  O19 O 0.38073 0.10031 0.49077 1.00000
  O20 O 0.60031 0.11927 0.99077 1.00000
  O21 O 0.07566 0.19155 0.69439 1.00000
  O22 O 0.42951 0.35105 0.30708 1.00000
  O23 O 0.19155 0.92434 0.30561 1.00000
  O24 O 0.64895 0.42951 0.69292 1.00000

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