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Np5O9

Alexandria ALEX

Alex-ID: agm007770565 · 空间群: I-4 (#82)

基础信息

化学式
Np5O9
Alex-ID
agm007770565
元素数
2
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
199.72
ų
晶胞参数 a
6.6345
Å
晶胞参数 b
6.6345
Å
晶胞参数 c
6.6345
Å
α 角
99.76
°
β 角
99.76
°
γ 角
131.37
°

组成

元素组成(原子分数)
组成信息
化学式
Np5O9
Np
5.00 · 35.7%
O
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-3.4709
eV/atom
校正后总能量
-157.9197
eV
原始总能量
-151.5991
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.7330
总磁矩
17.0001
μB

其他信息

原型 ID

A5B9_0_spg5

分解产物

Np7O12 NpO2

计算时间

2025-01-19 02:07:29

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: agm007770565).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007770565
data_agm007770565
_cell_length_a     6.63448
_cell_length_b     6.63448
_cell_length_c     6.63448
_cell_angle_alpha  99.76143
_cell_angle_beta   99.76143
_cell_angle_gamma  131.36914
_cell_volume       199.71502
_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 0.02183 0.33878 0.89838 1.00000
  Np2 Np 0.87655 0.97817 0.31695 1.00000
  Np3 Np 0.44040 0.12345 0.10162 1.00000
  Np4 Np 0.66122 0.55960 0.68305 1.00000
  Np5 Np 0.25000 0.75000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.90311 0.30253 0.21193 1.00000
  O3 O 0.69747 0.90940 0.60058 1.00000
  O4 O 0.30882 0.09689 0.39942 1.00000
  O5 O 0.40369 0.77684 0.18396 1.00000
  O6 O 0.22316 0.40712 0.62685 1.00000
  O7 O 0.78027 0.59631 0.37315 1.00000
  O8 O 0.09060 0.69118 0.78807 1.00000
  O9 O 0.59288 0.21973 0.81604 1.00000
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