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Np(ICl3)2

Alexandria ALEX

Alex-ID: agm005685893 · 空间群: C2/c (#15)

基础信息

化学式
Np(ICl3)2
Alex-ID
agm005685893
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
787.56
ų
晶胞参数 a
7.7911
Å
晶胞参数 b
10.4346
Å
晶胞参数 c
10.4346
Å
α 角
78.59
°
β 角
75.62
°
γ 角
75.62
°

组成

元素组成(原子分数)
组成信息
化学式
Np(ICl3)2
Np
2.00 · 11.1%
I
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0981
eV/atom
形成能
-1.3203
eV/atom
校正后总能量
-70.8944
eV
原始总能量
-70.8944
eV

电子结构

间接带隙
0.0165
eV
直接带隙
0.0206
eV
费米能级态密度
22.3320
总磁矩
5.9415
μB

其他信息

原型 ID

AB2C6_2059_spg15

分解产物

NpCl6 I

计算时间

2023-07-06 22:04:13.714518

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: agm005685893).

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 agm005685893
data_agm005685893
_cell_length_a     7.79111
_cell_length_b     10.43462
_cell_length_c     10.43462
_cell_angle_alpha  78.59453
_cell_angle_beta   75.61870
_cell_angle_gamma  75.61869
_cell_volume       787.56214
_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 0.06951 0.93049 1.00000
  Np2 Np 0.75000 0.93049 0.06951 1.00000
  I1 I 0.02730 0.64236 0.64226 1.00000
  I2 I 0.47270 0.35774 0.35764 1.00000
  I3 I 0.97270 0.35764 0.35774 1.00000
  I4 I 0.52730 0.64226 0.64236 1.00000
  Cl1 Cl 0.27728 0.76882 0.51587 1.00000
  Cl2 Cl 0.22272 0.48413 0.23118 1.00000
  Cl3 Cl 0.72272 0.23118 0.48413 1.00000
  Cl4 Cl 0.77728 0.51587 0.76882 1.00000
  Cl5 Cl 0.77973 0.90802 0.30427 1.00000
  Cl6 Cl 0.72027 0.69573 0.09198 1.00000
  Cl7 Cl 0.22027 0.09198 0.69573 1.00000
  Cl8 Cl 0.27973 0.30427 0.90802 1.00000
  Cl9 Cl 0.11502 0.84286 0.98647 1.00000
  Cl10 Cl 0.38498 0.01353 0.15714 1.00000
  Cl11 Cl 0.88498 0.15714 0.01353 1.00000
  Cl12 Cl 0.61502 0.98647 0.84286 1.00000
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