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K5In2S5

Alexandria ALEX

Alex-ID: agm003374166 · 空间群: C2/m (#12)

基础信息

化学式
K5In2S5
Alex-ID
agm003374166
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
360.23
ų
晶胞参数 a
4.3767
Å
晶胞参数 b
7.4980
Å
晶胞参数 c
11.9796
Å
α 角
105.92
°
β 角
90.00
°
γ 角
106.97
°

组成

元素组成(原子分数)
组成信息
化学式
K5In2S5
K
5.00 · 41.7%
In
2.00 · 16.7%
S
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0981
eV/atom
形成能
-1.2083
eV/atom
校正后总能量
-46.1869
eV
原始总能量
-42.8696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8994
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_31_spg12

分解产物

K3InS3 In

计算时间

2022-02-08 21:48:53.539567

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: agm003374166).

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 agm003374166
data_agm003374166
_cell_length_a     4.37673
_cell_length_b     7.49800
_cell_length_c     11.97960
_cell_angle_alpha  105.91758
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96933
_cell_volume       360.22510
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.65968 0.31935 0.06586 1.00000
  K3 K 0.75790 0.51580 0.36535 1.00000
  K4 K 0.24210 0.48420 0.63465 1.00000
  K5 K 0.34032 0.68065 0.93414 1.00000
  In1 In 0.03810 0.07619 0.79611 1.00000
  In2 In 0.96190 0.92381 0.20389 1.00000
  S1 S 0.10514 0.21028 0.37825 1.00000
  S2 S 0.64716 0.29433 0.79416 1.00000
  S3 S 0.35284 0.70567 0.20584 1.00000
  S4 S 0.89486 0.78972 0.62175 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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