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K4I3N2

Alexandria ALEX

Alex-ID: agm005650070 · 空间群: C2/c (#15)

基础信息

化学式
K4I3N2
Alex-ID
agm005650070
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
708.54
ų
晶胞参数 a
9.0796
Å
晶胞参数 b
9.4391
Å
晶胞参数 c
9.5221
Å
α 角
119.71
°
β 角
91.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4I3N2
K
8.00 · 44.4%
I
6.00 · 33.3%
N
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0655
eV/atom
形成能
-1.0545
eV/atom
校正后总能量
-68.9095
eV
原始总能量
-68.9095
eV

电子结构

间接带隙
0.1936
eV
直接带隙
0.2071
eV
费米能级态密度
7.2766
总磁矩
2.0153
μB

其他信息

原型 ID

A2B3C4_350_spg15

分解产物

K KI KN3

计算时间

2023-06-28 00:07:52.192694

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: agm005650070).

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 agm005650070
data_agm005650070
_cell_length_a     9.07964
_cell_length_b     9.43907
_cell_length_c     9.52214
_cell_angle_alpha  119.71155
_cell_angle_beta   91.32927
_cell_angle_gamma  90.00026
_cell_volume       708.53815
_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 0.47608 0.71285 0.88158 1.00000
  K2 K 0.02392 0.83127 0.11842 1.00000
  K3 K 0.52392 0.28715 0.11842 1.00000
  K4 K 0.97608 0.16873 0.88158 1.00000
  K5 K 0.81123 0.66345 0.43487 1.00000
  K6 K 0.68877 0.22858 0.56513 1.00000
  K7 K 0.18877 0.33655 0.56513 1.00000
  K8 K 0.31123 0.77142 0.43487 1.00000
  I1 I 0.10530 0.75599 0.73333 1.00000
  I2 I 0.39470 0.02266 0.26666 1.00000
  I3 I 0.89470 0.24401 0.26667 1.00000
  I4 I 0.60530 0.97734 0.73334 1.00000
  I5 I 0.75000 0.52660 1.00000 1.00000
  I6 I 0.25000 0.47340 0.00000 1.00000
  N1 N 0.48970 0.52139 0.45162 1.00000
  N2 N 0.01030 0.06977 0.54838 1.00000
  N3 N 0.51030 0.47861 0.54838 1.00000
  N4 N 0.98970 0.93023 0.45162 1.00000
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