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KHO

Alexandria ALEX

Alex-ID: agm002154136 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
KHO
Alex-ID
agm002154136
元素数
3
位点数
12
空间群
Pbcm (#57)
晶系
orthorhombic
体积
180.05
ų
晶胞参数 a
3.6478
Å
晶胞参数 b
6.9038
Å
晶胞参数 c
7.1493
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
-1.5906
eV/atom
校正后总能量
-56.2880
eV
原始总能量
-53.4788
eV

电子结构

间接带隙
3.4340
eV
直接带隙
3.4340
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_321_spg57

分解产物

KHO

计算时间

2018-06-13 04:56:44

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: agm002154136).

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 agm002154136
data_agm002154136
_cell_length_a     3.64780
_cell_length_b     6.90379
_cell_length_c     7.14930
_cell_angle_alpha  90.00015
_cell_angle_beta   90.00046
_cell_angle_gamma  89.99967
_cell_volume       180.04542
_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
  H1 H 0.01964 0.50855 0.74874 1.00000
  H2 H 0.98035 0.49145 0.24870 1.00000
  H3 H 0.01965 0.99143 0.24874 1.00000
  H4 H 0.98036 0.00856 0.74871 1.00000
  K1 K 0.34963 0.25001 0.49876 1.00000
  K2 K 0.65037 0.75000 0.99876 1.00000
  K3 K 0.65037 0.75000 0.49876 1.00000
  K4 K 0.34963 0.24999 0.99877 1.00000
  O1 O 0.80148 0.42700 0.74883 1.00000
  O2 O 0.19852 0.57300 0.24882 1.00000
  O3 O 0.80149 0.07300 0.24883 1.00000
  O4 O 0.19851 0.92700 0.74882 1.00000
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