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K11Rb

Alexandria ALEX

Alex-ID: agm066434776 · 空间群: P-1 (#2)

基础信息

化学式
K11Rb
Alex-ID
agm066434776
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
880.88
ų
晶胞参数 a
8.1795
Å
晶胞参数 b
10.3837
Å
晶胞参数 c
10.5593
Å
α 角
84.40
°
β 角
82.75
°
γ 角
83.56
°

组成

元素组成(原子分数)
组成信息
化学式
K11Rb
K
11.00 · 91.7%
Rb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
0.0062
eV/atom
校正后总能量
-13.0177
eV
原始总能量
-13.0177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
9.1556
总磁矩
0.0000
μB

其他信息

原型 ID

AB11_31_spg6

分解产物

Rb K

计算时间

2025-01-02 14:43:31

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: agm066434776).

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 agm066434776
data_agm066434776
_cell_length_a     8.17949
_cell_length_b     10.38370
_cell_length_c     10.55927
_cell_angle_alpha  84.39782
_cell_angle_beta   82.75229
_cell_angle_gamma  83.56251
_cell_volume       880.88360
_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 0.50008 0.16967 0.83012 1.00000
  K2 K 0.00009 0.33675 0.66330 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.99991 0.66325 0.33670 1.00000
  K5 K 0.49992 0.83033 0.16988 1.00000
  K6 K 0.24897 0.57875 0.91563 1.00000
  K7 K 0.75124 0.08421 0.42122 1.00000
  K8 K 0.74162 0.74855 0.74865 1.00000
  K9 K 0.25838 0.25145 0.25135 1.00000
  K10 K 0.24876 0.91579 0.57878 1.00000
  K11 K 0.75103 0.42125 0.08437 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
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