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K2SeS4

Alexandria ALEX

Alex-ID: agm096048752 · 空间群: P1 (#1)

基础信息

化学式
K2SeS4
Alex-ID
agm096048752
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
213.70
ų
晶胞参数 a
5.0893
Å
晶胞参数 b
4.8369
Å
晶胞参数 c
8.7213
Å
α 角
88.70
°
β 角
91.40
°
γ 角
84.87
°

组成

元素组成(原子分数)
组成信息
化学式
K2SeS4
K
2.00 · 28.6%
Se
1.00 · 14.3%
S
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1121
eV/atom
形成能
-0.8588
eV/atom
校正后总能量
-28.2167
eV
原始总能量
-25.5628
eV

电子结构

间接带隙
0.6919
eV
直接带隙
0.9359
eV
费米能级态密度
-0.1216
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6182_spg47

分解产物

K2Se3 KS3

计算时间

2025-04-11 13:32:07

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: agm096048752).

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 agm096048752
data_agm096048752
_cell_length_a     5.08931
_cell_length_b     4.83690
_cell_length_c     8.72133
_cell_angle_alpha  88.70351
_cell_angle_beta   91.40175
_cell_angle_gamma  84.86955
_cell_volume       213.69824
_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 0.64485 0.99532 0.06839 1.00000
  K2 K 0.45449 0.00621 0.54938 1.00000
  Se1 Se 0.13154 0.52140 0.97201 1.00000
  S1 S 0.77954 0.49173 0.79623 1.00000
  S2 S 0.05617 0.43685 0.22980 1.00000
  S3 S 0.99087 0.54185 0.60244 1.00000
  S4 S 0.44254 0.50664 0.28176 1.00000
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