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KLiSmI5

Alexandria ALEX

Alex-ID: agm005068136 · 空间群: C2/c (#15)

基础信息

化学式
KLiSmI5
Alex-ID
agm005068136
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
729.71
ų
晶胞参数 a
8.5114
Å
晶胞参数 b
8.5114
Å
晶胞参数 c
11.5065
Å
α 角
103.38
°
β 角
103.38
°
γ 角
107.84
°

组成

元素组成(原子分数)
组成信息
化学式
KLiSmI5
K
2.00 · 12.5%
Li
2.00 · 12.5%
Sm
2.00 · 12.5%
I
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-1.3563
eV/atom
校正后总能量
-52.6817
eV
原始总能量
-52.6817
eV

电子结构

间接带隙
2.9840
eV
直接带隙
2.9840
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

K3SmI6 SmI3 LiI

计算时间

2022-07-12 20:49:07.437072

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: agm005068136).

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 agm005068136
data_agm005068136
_cell_length_a     8.51143
_cell_length_b     8.51143
_cell_length_c     11.50649
_cell_angle_alpha  103.37832
_cell_angle_beta   103.37832
_cell_angle_gamma  107.83579
_cell_volume       729.71403
_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 0.36099 0.63901 0.25000 1.00000
  K2 K 0.63901 0.36099 0.75000 1.00000
  Li1 Li 0.69171 0.30829 0.25000 1.00000
  Li2 Li 0.30829 0.69171 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  I1 I 0.08977 0.91023 0.25000 1.00000
  I2 I 0.91023 0.08977 0.75000 1.00000
  I3 I 0.92715 0.32286 0.12009 1.00000
  I4 I 0.07285 0.67714 0.87991 1.00000
  I5 I 0.67714 0.07285 0.37991 1.00000
  I6 I 0.32286 0.92715 0.62009 1.00000
  I7 I 0.75423 0.61709 0.43860 1.00000
  I8 I 0.24577 0.38291 0.56140 1.00000
  I9 I 0.38291 0.24577 0.06140 1.00000
  I10 I 0.61709 0.75423 0.93860 1.00000
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