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K5Rb

Alexandria ALEX

Alex-ID: agm034681193 · 空间群: C2/m (#12)

基础信息

化学式
K5Rb
Alex-ID
agm034681193
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
895.05
ų
晶胞参数 a
11.7877
Å
晶胞参数 b
11.7877
Å
晶胞参数 c
10.5878
Å
α 角
90.02
°
β 角
89.98
°
γ 角
142.53
°

组成

元素组成(原子分数)
组成信息
化学式
K5Rb
K
10.00 · 83.3%
Rb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
0.0045
eV/atom
校正后总能量
-12.9026
eV
原始总能量
-12.9026
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
7.4434
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_187_spg2

分解产物

Rb K

计算时间

2025-01-18 09:54:30

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: agm034681193).

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 agm034681193
data_agm034681193
_cell_length_a     11.78771
_cell_length_b     11.78771
_cell_length_c     10.58784
_cell_angle_alpha  90.02106
_cell_angle_beta   89.97894
_cell_angle_gamma  142.52689
_cell_volume       895.05104
_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 0.41837 0.58163 0.38032 1.00000
  K2 K 0.58163 0.41837 0.61968 1.00000
  K3 K 0.25281 0.74719 0.12918 1.00000
  K4 K 0.74719 0.25281 0.87082 1.00000
  K5 K 0.74590 0.25410 0.37934 1.00000
  K6 K 0.08597 0.91403 0.37884 1.00000
  K7 K 0.41700 0.58300 0.86999 1.00000
  K8 K 0.58300 0.41700 0.13001 1.00000
  K9 K 0.91403 0.08597 0.62116 1.00000
  K10 K 0.25410 0.74590 0.62066 1.00000
  Rb1 Rb 0.08576 0.91424 0.87141 1.00000
  Rb2 Rb 0.91424 0.08576 0.12859 1.00000
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