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NpICl6

Alexandria ALEX

Alex-ID: agm005809542 · 空间群: C2/m (#12)

基础信息

化学式
NpICl6
Alex-ID
agm005809542
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
339.57
ų
晶胞参数 a
8.3152
Å
晶胞参数 b
6.9899
Å
晶胞参数 c
6.9899
Å
α 角
63.90
°
β 角
78.85
°
γ 角
101.15
°

组成

元素组成(原子分数)
组成信息
化学式
NpICl6
Np
1.00 · 12.5%
I
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0444
eV/atom
形成能
-1.5513
eV/atom
校正后总能量
-34.4247
eV
原始总能量
-34.4247
eV

电子结构

间接带隙
0.0630
eV
直接带隙
0.0630
eV
费米能级态密度
5.2937
总磁矩
2.0000
μB

其他信息

原型 ID

ABC6_416_spg12

分解产物

NpCl6 I

计算时间

2023-07-24 18:26:11.253249

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: agm005809542).

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 agm005809542
data_agm005809542
_cell_length_a     8.31518
_cell_length_b     6.98988
_cell_length_c     6.98988
_cell_angle_alpha  63.89559
_cell_angle_beta   78.84504
_cell_angle_gamma  101.15495
_cell_volume       339.56671
_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 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.66810 0.88637 0.11363 1.00000
  Cl2 Cl 0.30536 0.68707 0.60805 1.00000
  Cl3 Cl 0.33190 0.11363 0.88637 1.00000
  Cl4 Cl 0.69464 0.60805 0.68707 1.00000
  Cl5 Cl 0.69464 0.31293 0.39195 1.00000
  Cl6 Cl 0.30536 0.39195 0.31293 1.00000
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