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K2Rb4Ag2O

Alexandria ALEX

Alex-ID: agm004564962 · 空间群: C2/m (#12)

基础信息

化学式
K2Rb4Ag2O
Alex-ID
agm004564962
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
386.03
ų
晶胞参数 a
6.9125
Å
晶胞参数 b
8.0277
Å
晶胞参数 c
8.0277
Å
α 角
60.68
°
β 角
84.51
°
γ 角
84.51
°

组成

元素组成(原子分数)
组成信息
化学式
K2Rb4Ag2O
K
2.00 · 22.2%
Rb
4.00 · 44.4%
Ag
2.00 · 22.2%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0627
eV/atom
形成能
-0.3566
eV/atom
校正后总能量
-19.9445
eV
原始总能量
-19.2422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0718
eV
费米能级态密度
4.4203
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_99_spg2

分解产物

K2RbO Ag Rb

计算时间

2022-06-19 19:20:13.239632

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: agm004564962).

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 agm004564962
data_agm004564962
_cell_length_a     6.91254
_cell_length_b     8.02775
_cell_length_c     8.02775
_cell_angle_alpha  60.68491
_cell_angle_beta   84.50955
_cell_angle_gamma  84.50955
_cell_volume       386.03450
_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 0.25015 0.15758 0.15758 1.00000
  K2 K 0.74985 0.84242 0.84242 1.00000
  Rb1 Rb 0.29603 0.67214 0.16074 1.00000
  Rb2 Rb 0.70397 0.83926 0.32786 1.00000
  Rb3 Rb 0.70397 0.32786 0.83926 1.00000
  Rb4 Rb 0.29603 0.16074 0.67214 1.00000
  Ag1 Ag 0.24602 0.67161 0.67161 1.00000
  Ag2 Ag 0.75398 0.32839 0.32839 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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