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KLiI3

Alexandria ALEX

Alex-ID: agm005831990 · 空间群: P-1 (#2)

基础信息

化学式
KLiI3
Alex-ID
agm005831990
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
441.88
ų
晶胞参数 a
8.4012
Å
晶胞参数 b
6.7449
Å
晶胞参数 c
9.7720
Å
α 角
94.75
°
β 角
103.55
°
γ 角
122.01
°

组成

元素组成(原子分数)
组成信息
化学式
KLiI3
K
2.00 · 20.0%
Li
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
-1.0302
eV/atom
校正后总能量
-25.6345
eV
原始总能量
-25.6345
eV

电子结构

间接带隙
1.5018
eV
直接带隙
1.5279
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8183_spg2

分解产物

KI3 LiI KI

计算时间

2023-07-04 15:12:37.529936

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: agm005831990).

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 agm005831990
data_agm005831990
_cell_length_a     8.40124
_cell_length_b     6.74493
_cell_length_c     9.77201
_cell_angle_alpha  94.74558
_cell_angle_beta   103.54839
_cell_angle_gamma  122.00848
_cell_volume       441.87561
_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 0.65166 0.19771 0.27985 1.00000
  K2 K 0.34833 0.80229 0.72017 1.00000
  Li1 Li 0.96774 0.73581 0.00346 1.00000
  Li2 Li 0.03226 0.26419 0.99655 1.00000
  I1 I 0.29829 0.14749 0.99301 1.00000
  I2 I 0.83262 0.37416 0.75422 1.00000
  I3 I 0.16738 0.62584 0.24579 1.00000
  I4 I 0.07464 0.19823 0.43437 1.00000
  I5 I 0.70171 0.85251 0.00701 1.00000
  I6 I 0.92536 0.80177 0.56564 1.00000
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