Np3NO2

Alexandria ALEX

Alex-ID: agm030953335 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Np3NO2

Alex-ID

agm030953335

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

345.05

Å³

晶胞参数 a

11.4097

晶胞参数 b

10.8761

晶胞参数 c

5.9572

α 角

79.51

β 角

69.60

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

Np3NO2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0780

eV/atom

形成能

-2.1572

eV/atom

校正后总能量

-278.5379

原始总能量

-272.9195

电子结构

间接带隙

0.0000

直接带隙

0.0034

费米能级态密度

42.3187

总磁矩

40.6994

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Np7O12 NpN Np

计算时间

2025-04-15 07:53:34

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: agm030953335).

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 agm030953335
data_agm030953335
_cell_length_a     11.40966
_cell_length_b     10.87608
_cell_length_c     5.95720
_cell_angle_alpha  79.50783
_cell_angle_beta   69.60231
_cell_angle_gamma  30.88985
_cell_volume       345.04834
_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 0.66701 0.16560 0.83555 1.00000
  Np2 Np 0.16560 0.66701 0.33184 1.00000
  Np3 Np 0.58299 0.08440 0.41445 1.00000
  Np4 Np 0.08440 0.58299 0.91816 1.00000
  Np5 Np 0.49881 0.00119 0.00119 1.00000
  Np6 Np 0.00119 0.49881 0.49881 1.00000
  Np7 Np 0.91816 0.41445 0.08440 1.00000
  Np8 Np 0.41445 0.91816 0.58299 1.00000
  Np9 Np 0.33184 0.83555 0.16560 1.00000
  Np10 Np 0.83555 0.33184 0.66701 1.00000
  Np11 Np 0.75119 0.24881 0.24881 1.00000
  Np12 Np 0.24881 0.75119 0.75119 1.00000
  N1 N 0.91671 0.91671 0.08329 1.00000
  N2 N 0.33329 0.33329 0.16671 1.00000
  N3 N 0.16671 0.16671 0.33329 1.00000
  N4 N 0.08329 0.08329 0.91671 1.00000
  O1 O 0.00097 0.00097 0.49903 1.00000
  O2 O 0.41571 0.41571 0.58429 1.00000
  O3 O 0.83429 0.83429 0.66571 1.00000
  O4 O 0.24903 0.24903 0.75097 1.00000
  O5 O 0.75097 0.75097 0.24903 1.00000
  O6 O 0.66571 0.66571 0.83429 1.00000
  O7 O 0.58429 0.58429 0.41571 1.00000
  O8 O 0.49903 0.49903 0.00097 1.00000

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