K5(SiS3)2

Alexandria ALEX

Alex-ID: agm005673097 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5(SiS3)2

Alex-ID

agm005673097

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

807.62

Å³

晶胞参数 a

7.4025

晶胞参数 b

7.4025

晶胞参数 c

16.5614

α 角

80.28

β 角

80.28

γ 角

65.28

组成

元素组成（原子分数）

组成信息

化学式

K5(SiS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1220

eV/atom

形成能

-1.3219

eV/atom

校正后总能量

-116.6117

原始总能量

-108.6502

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

9.8810

总磁矩

-0.0015

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

K2SiS3 K4SiS4 Si

计算时间

2023-06-20 21:17:26.387061

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: agm005673097).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005673097
data_agm005673097
_cell_length_a     7.40249
_cell_length_b     7.40249
_cell_length_c     16.56144
_cell_angle_alpha  80.28451
_cell_angle_beta   80.28451
_cell_angle_gamma  65.27814
_cell_volume       807.61614
_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 0.68614 0.21524 0.99858 1.00000
  K2 K 0.78476 0.31386 0.50142 1.00000
  K3 K 0.31386 0.78476 0.00142 1.00000
  K4 K 0.21524 0.68614 0.49858 1.00000
  K5 K 0.74541 0.93832 0.72412 1.00000
  K6 K 0.06168 0.25459 0.77588 1.00000
  K7 K 0.25459 0.06168 0.27588 1.00000
  K8 K 0.93832 0.74541 0.22412 1.00000
  K9 K 0.36276 0.63724 0.75000 1.00000
  K10 K 0.63724 0.36276 0.25000 1.00000
  Si1 Si 0.36013 0.09025 0.57334 1.00000
  Si2 Si 0.90975 0.63987 0.92666 1.00000
  Si3 Si 0.63987 0.90975 0.42666 1.00000
  Si4 Si 0.09025 0.36013 0.07334 1.00000
  S1 S 0.10856 0.02495 0.62437 1.00000
  S2 S 0.97505 0.89144 0.87563 1.00000
  S3 S 0.89144 0.97505 0.37563 1.00000
  S4 S 0.02495 0.10856 0.12437 1.00000
  S5 S 0.39695 0.29890 0.63702 1.00000
  S6 S 0.70110 0.60305 0.86298 1.00000
  S7 S 0.60305 0.70110 0.36298 1.00000
  S8 S 0.29890 0.39695 0.13702 1.00000
  S9 S 0.63601 0.80465 0.56494 1.00000
  S10 S 0.19535 0.36399 0.93506 1.00000
  S11 S 0.36399 0.19535 0.43506 1.00000
  S12 S 0.80465 0.63601 0.06494 1.00000

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