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KHSe

Alexandria ALEX

Alex-ID: agm079575375 · 空间群: P1 (#1)

基础信息

化学式
KHSe
Alex-ID
agm079575375
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
284.44
ų
晶胞参数 a
7.2691
Å
晶胞参数 b
7.0379
Å
晶胞参数 c
7.0089
Å
α 角
106.74
°
β 角
107.58
°
γ 角
111.40
°

组成

元素组成(原子分数)
组成信息
化学式
KHSe
K
4.00 · 33.3%
H
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0362
eV/atom
形成能
-0.7041
eV/atom
校正后总能量
-39.7796
eV
原始总能量
-39.7796
eV

电子结构

间接带隙
2.2344
eV
直接带隙
2.2344
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2329_spg43

分解产物

KHSe

计算时间

2025-02-07 06:06:49

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: agm079575375).

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 agm079575375
data_agm079575375
_cell_length_a     7.26912
_cell_length_b     7.03791
_cell_length_c     7.00892
_cell_angle_alpha  106.73653
_cell_angle_beta   107.57869
_cell_angle_gamma  111.39846
_cell_volume       284.44495
_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 0.01013 0.03136 0.99041 1.00000
  K2 K 0.50610 0.53252 0.99814 1.00000
  K3 K 0.02225 0.54649 0.51847 1.00000
  K4 K 0.51608 0.03719 0.50248 1.00000
  H1 H 0.01350 0.87087 0.32807 1.00000
  H2 H 0.81846 0.35462 0.00075 1.00000
  H3 H 0.66576 0.03887 0.15561 1.00000
  H4 H 0.36894 0.38942 0.49565 1.00000
  Se1 Se 0.01929 0.05844 0.50583 1.00000
  Se2 Se 0.02004 0.54032 0.01753 1.00000
  Se3 Se 0.47492 0.02239 0.97753 1.00000
  Se4 Se 0.56454 0.57751 0.50953 1.00000
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