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CsK4S8

Alexandria ALEX

Alex-ID: agm097790210 · 空间群: P1 (#1)

基础信息

化学式
CsK4S8
Alex-ID
agm097790210
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
476.41
ų
晶胞参数 a
6.1165
Å
晶胞参数 b
10.3290
Å
晶胞参数 c
10.2694
Å
α 角
131.83
°
β 角
97.20
°
γ 角
90.11
°

组成

元素组成(原子分数)
组成信息
化学式
CsK4S8
Cs
1.00 · 7.7%
K
4.00 · 30.8%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-1.0810
eV/atom
校正后总能量
-52.3374
eV
原始总能量
-47.0298
eV

电子结构

间接带隙
0.4594
eV
直接带隙
0.5641
eV
费米能级态密度
0.2577
总磁矩
1.0234
μB

其他信息

原型 ID

AB4C8_1430_spg1

分解产物

Cs2S3 Cs2S5 K2S3

计算时间

2025-06-19 13:04:49

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: agm097790210).

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 agm097790210
data_agm097790210
_cell_length_a     6.11653
_cell_length_b     10.32896
_cell_length_c     10.26935
_cell_angle_alpha  131.82918
_cell_angle_beta   97.19911
_cell_angle_gamma  90.10744
_cell_volume       476.41159
_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 0.50278 0.78365 0.83954 1.00000
  K1 K 0.21528 0.17374 0.37056 1.00000
  K2 K 0.20047 0.36063 0.92057 1.00000
  K3 K 0.83843 0.48441 0.38605 1.00000
  K4 K 0.72926 0.92131 0.38535 1.00000
  S1 S 0.67438 0.28678 0.77390 1.00000
  S2 S 0.01698 0.51726 0.73556 1.00000
  S3 S 0.30869 0.78309 0.45698 1.00000
  S4 S 0.69074 0.12440 0.25928 1.00000
  S5 S 0.08595 0.88714 0.62916 1.00000
  S6 S 0.71399 0.37556 0.64874 1.00000
  S7 S 0.32890 0.52472 0.33842 1.00000
  S8 S 0.19415 0.77732 0.25589 1.00000
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