导航

HEAS Data Platform · 材料科学计算数据库

KHS

Alexandria ALEX

Alex-ID: agm080842857 · 空间群: R-3 (#148)

基础信息

化学式
KHS
Alex-ID
agm080842857
元素数
3
位点数
18
空间群
R-3 (#148)
晶系
trigonal
体积
456.13
ų
晶胞参数 a
8.3632
Å
晶胞参数 b
8.3458
Å
晶胞参数 c
8.5451
Å
α 角
109.90
°
β 角
110.02
°
γ 角
109.02
°

组成

元素组成(原子分数)
组成信息
化学式
KHS
K
6.00 · 33.3%
H
6.00 · 33.3%
S
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-1.0193
eV/atom
校正后总能量
-69.1637
eV
原始总能量
-65.1829
eV

电子结构

间接带隙
3.1482
eV
直接带隙
3.2166
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_263_spg148

分解产物

KHS

计算时间

2025-03-30 15:10:17

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: agm080842857).

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 agm080842857
data_agm080842857
_cell_length_a     8.36318
_cell_length_b     8.34583
_cell_length_c     8.54513
_cell_angle_alpha  109.89791
_cell_angle_beta   110.01572
_cell_angle_gamma  109.02022
_cell_volume       456.13028
_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 0.13869 0.66975 0.80067 1.00000
  K2 K 0.86131 0.33025 0.19933 1.00000
  K3 K 0.32986 0.46839 0.13016 1.00000
  K4 K 0.67014 0.53161 0.86984 1.00000
  K5 K 0.52955 0.86061 0.66057 1.00000
  K6 K 0.47045 0.13939 0.33943 1.00000
  H1 H 0.12187 0.87193 0.36051 1.00000
  H2 H 0.87813 0.12807 0.63949 1.00000
  H3 H 0.12839 0.24919 0.48849 1.00000
  H4 H 0.87161 0.75081 0.51151 1.00000
  H5 H 0.74665 0.87727 0.24127 1.00000
  H6 H 0.25335 0.12273 0.75873 1.00000
  S1 S 0.39317 0.12467 0.89934 1.00000
  S2 S 0.60683 0.87533 0.10066 1.00000
  S3 S 0.87514 0.26789 0.77512 1.00000
  S4 S 0.12486 0.73211 0.22488 1.00000
  S5 S 0.73180 0.60805 0.50742 1.00000
  S6 S 0.26820 0.39195 0.49258 1.00000
获取直接链接