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K2HS4

Alexandria ALEX

Alex-ID: agm006385960 · 空间群: P-1 (#2)

基础信息

化学式
K2HS4
Alex-ID
agm006385960
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
476.09
ų
晶胞参数 a
6.5541
Å
晶胞参数 b
8.5456
Å
晶胞参数 c
8.9230
Å
α 角
94.65
°
β 角
104.01
°
γ 角
79.28
°

组成

元素组成(原子分数)
组成信息
化学式
K2HS4
K
4.00 · 28.6%
H
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-0.9812
eV/atom
校正后总能量
-57.6440
eV
原始总能量
-52.3363
eV

电子结构

间接带隙
0.3177
eV
直接带隙
0.4767
eV
费米能级态密度
1.0415
总磁矩
2.0335
μB

其他信息

原型 ID

AB2C4_5512_spg2

分解产物

KHS KS3

计算时间

2024-03-04 07:05:23.259821

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: agm006385960).

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 agm006385960
data_agm006385960
_cell_length_a     6.55411
_cell_length_b     8.54561
_cell_length_c     8.92297
_cell_angle_alpha  94.65224
_cell_angle_beta   104.01121
_cell_angle_gamma  79.27591
_cell_volume       476.08679
_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 0.64403 0.24049 0.01339 1.00000
  K2 K 0.35597 0.75951 0.98661 1.00000
  K3 K 0.50765 0.75127 0.50337 1.00000
  K4 K 0.49235 0.24873 0.49663 1.00000
  H1 H 0.79659 0.51754 0.80352 1.00000
  H2 H 0.20341 0.48246 0.19648 1.00000
  S1 S 0.58675 0.50786 0.76847 1.00000
  S2 S 0.66898 0.95738 0.26150 1.00000
  S3 S 0.33102 0.04262 0.73850 1.00000
  S4 S 0.01302 0.10390 0.70978 1.00000
  S5 S 0.12318 0.06180 0.22499 1.00000
  S6 S 0.98698 0.89610 0.29022 1.00000
  S7 S 0.41325 0.49214 0.23153 1.00000
  S8 S 0.87682 0.93820 0.77501 1.00000
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