K2S5

Alexandria ALEX

Alex-ID: agm090079991 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2S5

Alex-ID

agm090079991

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

882.37

Å³

晶胞参数 a

8.7428

晶胞参数 b

8.9683

晶胞参数 c

11.5393

α 角

90.00

β 角

102.78

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2S5

8.00 · 28.6%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-1.0494

eV/atom

校正后总能量

-120.7507

原始总能量

-107.4815

电子结构

间接带隙

1.7159

直接带隙

1.7370

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5_786_spg14

分解产物

KS3 K2S3

计算时间

2025-03-24 12:27:58

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: agm090079991).

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 agm090079991
data_agm090079991
_cell_length_a     8.74281
_cell_length_b     8.96832
_cell_length_c     11.53928
_cell_angle_alpha  90.00000
_cell_angle_beta   102.77624
_cell_angle_gamma  90.00000
_cell_volume       882.37452
_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 0.94092 0.09576 0.65669 1.00000
  K2 K 0.05908 0.90424 0.34331 1.00000
  K3 K 0.54430 0.99498 0.24897 1.00000
  K4 K 0.45570 0.00502 0.75103 1.00000
  K5 K 0.45570 0.49498 0.25103 1.00000
  K6 K 0.54430 0.50502 0.74897 1.00000
  K7 K 0.05908 0.59576 0.84331 1.00000
  K8 K 0.94092 0.40424 0.15669 1.00000
  S1 S 0.83154 0.20397 0.36925 1.00000
  S2 S 0.16846 0.79603 0.63075 1.00000
  S3 S 0.53272 0.21264 0.51955 1.00000
  S4 S 0.46728 0.78736 0.48045 1.00000
  S5 S 0.46728 0.71264 0.98045 1.00000
  S6 S 0.53272 0.28736 0.01955 1.00000
  S7 S 0.16846 0.70397 0.13075 1.00000
  S8 S 0.83154 0.29603 0.86925 1.00000
  S9 S 0.72018 0.33199 0.47321 1.00000
  S10 S 0.27982 0.66801 0.52679 1.00000
  S11 S 0.27982 0.83199 0.02679 1.00000
  S12 S 0.72018 0.16801 0.97321 1.00000
  S13 S 0.31015 0.28062 0.43089 1.00000
  S14 S 0.68985 0.71938 0.56911 1.00000
  S15 S 0.68985 0.78062 0.06911 1.00000
  S16 S 0.31015 0.21938 0.93089 1.00000
  S17 S 0.24573 0.30855 0.76280 1.00000
  S18 S 0.75427 0.69145 0.23720 1.00000
  S19 S 0.24573 0.19145 0.26280 1.00000
  S20 S 0.75427 0.80855 0.73720 1.00000

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