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CsKH

Alexandria ALEX

Alex-ID: agm005684274 · 空间群: P4/nmm (#129)

基础信息

化学式
CsKH
Alex-ID
agm005684274
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
264.09
ų
晶胞参数 a
4.5983
Å
晶胞参数 b
4.5986
Å
晶胞参数 c
12.4890
Å
α 角
89.95
°
β 角
90.00
°
γ 角
89.88
°

组成

元素组成(原子分数)
组成信息
化学式
CsKH
Cs
2.00 · 33.3%
K
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0753
eV/atom
形成能
-0.1027
eV/atom
校正后总能量
-11.0132
eV
原始总能量
-11.0132
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
2.3948
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7571_spg129

分解产物

KH Cs

计算时间

2023-06-19 10:01:59.248980

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: agm005684274).

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 agm005684274
data_agm005684274
_cell_length_a     4.59829
_cell_length_b     4.59856
_cell_length_c     12.48901
_cell_angle_alpha  89.94571
_cell_angle_beta   89.99517
_cell_angle_gamma  89.88315
_cell_volume       264.08596
_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 0.25077 0.74936 0.62215 1.00000
  Cs2 Cs 0.74923 0.25064 0.37785 1.00000
  K1 K 0.75085 0.24911 0.87203 1.00000
  K2 K 0.24915 0.75089 0.12797 1.00000
  H1 H 0.24869 0.75095 0.37182 1.00000
  H2 H 0.75131 0.24905 0.62818 1.00000
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