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KNpCl4

Alexandria ALEX

Alex-ID: agm003737726 · 空间群: C2/c (#15)

基础信息

化学式
KNpCl4
Alex-ID
agm003737726
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
363.67
ų
晶胞参数 a
6.7022
Å
晶胞参数 b
8.1704
Å
晶胞参数 c
8.2620
Å
α 角
113.97
°
β 角
107.34
°
γ 角
102.56
°

组成

元素组成(原子分数)
组成信息
化学式
KNpCl4
K
2.00 · 16.7%
Np
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-2.1755
eV/atom
校正后总能量
-64.2229
eV
原始总能量
-64.2229
eV

电子结构

间接带隙
0.0716
eV
直接带隙
0.0805
eV
费米能级态密度
13.6683
总磁矩
8.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

KNp2Cl7 K2NpCl5

计算时间

2022-04-18 09:38:41.148844

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: agm003737726).

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 agm003737726
data_agm003737726
_cell_length_a     6.70215
_cell_length_b     8.17041
_cell_length_c     8.26203
_cell_angle_alpha  113.97121
_cell_angle_beta   107.34378
_cell_angle_gamma  102.55648
_cell_volume       363.67310
_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
  K1 K 0.38775 0.63775 0.27550 1.00000
  K2 K 0.61225 0.36225 0.72450 1.00000
  Np1 Np 0.23343 0.98343 0.96686 1.00000
  Np2 Np 0.76657 0.01657 0.03314 1.00000
  Cl1 Cl 0.00736 0.21347 0.88363 1.00000
  Cl2 Cl 0.79838 0.73838 0.68227 1.00000
  Cl3 Cl 0.37627 0.67016 0.88363 1.00000
  Cl4 Cl 0.38389 0.94390 0.68227 1.00000
  Cl5 Cl 0.61611 0.05610 0.31773 1.00000
  Cl6 Cl 0.62373 0.32984 0.11637 1.00000
  Cl7 Cl 0.20162 0.26162 0.31773 1.00000
  Cl8 Cl 0.99264 0.78653 0.11637 1.00000
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