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Np(ClO3)2

Alexandria ALEX

Alex-ID: agm005684783 · 空间群: C2/c (#15)

基础信息

化学式
Np(ClO3)2
Alex-ID
agm005684783
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
394.95
ų
晶胞参数 a
6.0930
Å
晶胞参数 b
8.0613
Å
晶胞参数 c
8.0613
Å
α 角
87.60
°
β 角
87.62
°
γ 角
87.62
°

组成

元素组成(原子分数)
组成信息
化学式
Np(ClO3)2
Np
2.00 · 11.1%
Cl
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2336
eV/atom
形成能
-1.5308
eV/atom
校正后总能量
-117.9505
eV
原始总能量
-109.5230
eV

电子结构

间接带隙
0.0454
eV
直接带隙
0.1139
eV
费米能级态密度
12.8422
总磁矩
5.7016
μB

其他信息

原型 ID

AB2C6_3013_spg15

分解产物

ClO2 NpO3 Cl2O

计算时间

2023-07-09 06:04:33.949403

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: agm005684783).

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 agm005684783
data_agm005684783
_cell_length_a     6.09304
_cell_length_b     8.06129
_cell_length_c     8.06129
_cell_angle_alpha  87.59787
_cell_angle_beta   87.62357
_cell_angle_gamma  87.62361
_cell_volume       394.95076
_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 0.07541 0.92459 1.00000
  Np2 Np 0.75000 0.92459 0.07541 1.00000
  Cl1 Cl 0.11172 0.75908 0.48814 1.00000
  Cl2 Cl 0.38828 0.51186 0.24092 1.00000
  Cl3 Cl 0.88828 0.24092 0.51186 1.00000
  Cl4 Cl 0.61172 0.48814 0.75908 1.00000
  O1 O 0.36331 0.73288 0.50175 1.00000
  O2 O 0.13669 0.49825 0.26712 1.00000
  O3 O 0.63669 0.26712 0.49825 1.00000
  O4 O 0.86331 0.50175 0.73288 1.00000
  O5 O 0.83932 0.90891 0.29396 1.00000
  O6 O 0.66068 0.70604 0.09109 1.00000
  O7 O 0.16068 0.09109 0.70604 1.00000
  O8 O 0.33932 0.29396 0.90891 1.00000
  O9 O 0.10754 0.86698 0.96131 1.00000
  O10 O 0.39246 0.03869 0.13302 1.00000
  O11 O 0.89246 0.13302 0.03869 1.00000
  O12 O 0.60754 0.96131 0.86698 1.00000
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