NpNO5

Alexandria ALEX

Alex-ID: agm005283788 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NpNO5

Alex-ID

agm005283788

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

505.18

Å³

晶胞参数 a

9.7948

晶胞参数 b

6.2272

晶胞参数 c

8.4922

α 角

77.24

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

NpNO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1489

eV/atom

形成能

-2.0655

eV/atom

校正后总能量

-240.5717

原始总能量

-226.5259

电子结构

间接带隙

0.8072

直接带隙

0.8079

费米能级态密度

-0.7791

总磁矩

0.1370

μB

其他信息

原型 ID

ABC5_1422_spg4

分解产物

NpO3 NO2

计算时间

2023-05-12 07:19:15.918446

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: agm005283788).

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 agm005283788
data_agm005283788
_cell_length_a     9.79479
_cell_length_b     6.22720
_cell_length_c     8.49218
_cell_angle_alpha  77.23752
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.17599
_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 0.45392 0.34027 0.63797 1.00000
  Np2 Np 0.95392 0.65973 0.36203 1.00000
  Np3 Np 0.74221 0.84318 0.63482 1.00000
  Np4 Np 0.24221 0.15682 0.36518 1.00000
  N1 N 0.96125 0.12638 0.80729 1.00000
  N2 N 0.46125 0.87362 0.19271 1.00000
  N3 N 0.76041 0.40210 0.15439 1.00000
  N4 N 0.26041 0.59790 0.84561 1.00000
  O1 O 0.40793 0.94731 0.32785 1.00000
  O2 O 0.90793 0.05269 0.67215 1.00000
  O3 O 0.47118 0.27198 0.85457 1.00000
  O4 O 0.97118 0.72802 0.14543 1.00000
  O5 O 0.60722 0.61933 0.61219 1.00000
  O6 O 0.10722 0.38067 0.38781 1.00000
  O7 O 0.59178 0.12086 0.61491 1.00000
  O8 O 0.09178 0.87914 0.38509 1.00000
  O9 O 0.72674 0.77269 0.85107 1.00000
  O10 O 0.22674 0.22731 0.14893 1.00000
  O11 O 0.80054 0.45068 0.33269 1.00000
  O12 O 0.30054 0.54932 0.66731 1.00000
  O13 O 0.77972 0.91638 0.41359 1.00000
  O14 O 0.27972 0.08362 0.58641 1.00000
  O15 O 0.87873 0.18737 0.89018 1.00000
  O16 O 0.37873 0.81263 0.10982 1.00000
  O17 O 0.91538 0.59624 0.58517 1.00000
  O18 O 0.41538 0.40376 0.41483 1.00000
  O19 O 0.64897 0.34387 0.15465 1.00000
  O20 O 0.14897 0.65613 0.84535 1.00000

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