CsKS14

Alexandria ALEX

Alex-ID: agm005757157 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsKS14

Alex-ID

agm005757157

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,144.21

Å³

晶胞参数 a

13.7903

晶胞参数 b

14.1012

晶胞参数 c

14.1012

α 角

27.34

β 角

66.04

γ 角

66.04

组成

元素组成（原子分数）

组成信息

化学式

CsKS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-0.7651

eV/atom

校正后总能量

-143.9693

原始总能量

-125.3924

电子结构

间接带隙

0.0529

直接带隙

0.1403

费米能级态密度

8.4433

总磁矩

0.1840

μB

其他信息

原型 ID

ABC14_115_spg15

分解产物

CsS3 CsS10 KS5

计算时间

2023-07-21 14:12:04.145282

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: agm005757157).

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 agm005757157
data_agm005757157
_cell_length_a     13.79031
_cell_length_b     14.10120
_cell_length_c     14.10121
_cell_angle_alpha  27.34272
_cell_angle_beta   66.03944
_cell_angle_gamma  66.03943
_cell_volume       1144.20794
_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
  Cs1 Cs 0.25000 0.48677 0.01323 1.00000
  Cs2 Cs 0.75000 0.51323 0.98677 1.00000
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  S1 S 0.69996 0.07087 0.54444 1.00000
  S2 S 0.30004 0.92913 0.45556 1.00000
  S3 S 0.19996 0.04444 0.57087 1.00000
  S4 S 0.80004 0.95556 0.42913 1.00000
  S5 S 0.11199 0.43669 0.39898 1.00000
  S6 S 0.88801 0.56331 0.60102 1.00000
  S7 S 0.61199 0.89898 0.93669 1.00000
  S8 S 0.38801 0.10102 0.06331 1.00000
  S9 S 0.12075 0.11530 0.66060 1.00000
  S10 S 0.87925 0.88470 0.33940 1.00000
  S11 S 0.62075 0.16060 0.61530 1.00000
  S12 S 0.37925 0.83940 0.38470 1.00000
  S13 S 0.89877 0.56618 0.20418 1.00000
  S14 S 0.63928 0.55506 0.61319 1.00000
  S15 S 0.39877 0.70418 0.06618 1.00000
  S16 S 0.13928 0.11319 0.05506 1.00000
  S17 S 0.10123 0.43382 0.79582 1.00000
  S18 S 0.36072 0.44494 0.38681 1.00000
  S19 S 0.60123 0.29582 0.93382 1.00000
  S20 S 0.86072 0.88681 0.94494 1.00000
  S21 S 0.45496 0.60587 0.00322 1.00000
  S22 S 0.30118 0.05919 0.01365 1.00000
  S23 S 0.95496 0.50322 0.10587 1.00000
  S24 S 0.80118 0.51365 0.55919 1.00000
  S25 S 0.54504 0.39413 0.99678 1.00000
  S26 S 0.69882 0.94081 0.98635 1.00000
  S27 S 0.04504 0.49678 0.89413 1.00000
  S28 S 0.19882 0.48635 0.44081 1.00000

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