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K13Rb2

Alexandria ALEX

Alex-ID: agm003285490 · 空间群: P-1 (#2)

基础信息

化学式
K13Rb2
Alex-ID
agm003285490
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
1,111.64
ų
晶胞参数 a
8.5392
Å
晶胞参数 b
12.0271
Å
晶胞参数 c
11.9994
Å
α 角
114.25
°
β 角
82.19
°
γ 角
95.99
°

组成

元素组成(原子分数)
组成信息
化学式
K13Rb2
K
13.00 · 86.7%
Rb
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
0.0074
eV/atom
校正后总能量
-16.1531
eV
原始总能量
-16.1531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7304
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_9_spg2

分解产物

Rb K

计算时间

2022-01-16 12:28:29.323931

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: agm003285490).

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 agm003285490
data_agm003285490
_cell_length_a     8.53924
_cell_length_b     12.02711
_cell_length_c     11.99943
_cell_angle_alpha  114.24602
_cell_angle_beta   82.19408
_cell_angle_gamma  95.99369
_cell_volume       1111.63571
_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 0.73075 0.60180 0.06715 1.00000
  K2 K 0.26925 0.39820 0.93285 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.34440 0.00010 0.67167 1.00000
  K5 K 0.65560 0.99990 0.32833 1.00000
  K6 K 0.07235 0.60318 0.74005 1.00000
  K7 K 0.92765 0.39682 0.25995 1.00000
  K8 K 0.39399 0.59626 0.39724 1.00000
  K9 K 0.60601 0.40374 0.60276 1.00000
  K10 K 0.53310 0.80056 0.87221 1.00000
  K11 K 0.46690 0.19944 0.12779 1.00000
  K12 K 0.80099 0.20796 0.80852 1.00000
  K13 K 0.19901 0.79204 0.19148 1.00000
  Rb1 Rb 0.86719 0.80161 0.53460 1.00000
  Rb2 Rb 0.13281 0.19839 0.46540 1.00000
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