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K8Ag6O

Alexandria ALEX

Alex-ID: agm005995540 · 空间群: R-3 (#148)

基础信息

化学式
K8Ag6O
Alex-ID
agm005995540
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
571.79
ų
晶胞参数 a
8.5769
Å
晶胞参数 b
8.5769
Å
晶胞参数 c
8.5769
Å
α 角
74.37
°
β 角
74.37
°
γ 角
74.37
°

组成

元素组成(原子分数)
组成信息
化学式
K8Ag6O
K
8.00 · 53.3%
Ag
6.00 · 40.0%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-0.1734
eV/atom
校正后总能量
-33.4843
eV
原始总能量
-32.7821
eV

电子结构

间接带隙
0.2043
eV
直接带隙
0.3963
eV
费米能级态密度
3.0352
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

K9O2 K2Ag3 Ag

计算时间

2023-08-31 10:27:50.845212

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: agm005995540).

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 agm005995540
data_agm005995540
_cell_length_a     8.57694
_cell_length_b     8.57694
_cell_length_c     8.57694
_cell_angle_alpha  74.36513
_cell_angle_beta   74.36513
_cell_angle_gamma  74.36512
_cell_volume       571.78841
_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 0.12939 0.70819 0.91596 1.00000
  K2 K 0.08404 0.87061 0.29181 1.00000
  K3 K 0.29181 0.08404 0.87061 1.00000
  K4 K 0.62982 0.62982 0.62982 1.00000
  K5 K 0.37018 0.37018 0.37018 1.00000
  K6 K 0.70819 0.91596 0.12939 1.00000
  K7 K 0.91596 0.12939 0.70819 1.00000
  K8 K 0.87061 0.29181 0.08404 1.00000
  Ag1 Ag 0.03952 0.50601 0.65469 1.00000
  Ag2 Ag 0.34531 0.96048 0.49399 1.00000
  Ag3 Ag 0.49399 0.34531 0.96048 1.00000
  Ag4 Ag 0.50601 0.65469 0.03952 1.00000
  Ag5 Ag 0.65469 0.03952 0.50601 1.00000
  Ag6 Ag 0.96048 0.49399 0.34531 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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