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K7Rb4

Alexandria ALEX

Alex-ID: agm009364451 · 空间群: C2/m (#12)

基础信息

化学式
K7Rb4
Alex-ID
agm009364451
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
866.32
ų
晶胞参数 a
4.5934
Å
晶胞参数 b
7.7516
Å
晶胞参数 c
24.7608
Å
α 角
99.22
°
β 角
95.42
°
γ 角
89.74
°

组成

元素组成(原子分数)
组成信息
化学式
K7Rb4
K
7.00 · 63.6%
Rb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
0.0180
eV/atom
校正后总能量
-11.3878
eV
原始总能量
-11.3878
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
8.6336
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7_289_spg12

分解产物

Rb K

计算时间

2024-05-02 22:41:58.929152

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: agm009364451).

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 agm009364451
data_agm009364451
_cell_length_a     4.59344
_cell_length_b     7.75161
_cell_length_c     24.76079
_cell_angle_alpha  99.21982
_cell_angle_beta   95.41585
_cell_angle_gamma  89.73732
_cell_volume       866.32216
_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 0.86392 0.36452 0.72788 1.00000
  K2 K 0.13608 0.63548 0.27212 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.46464 0.45654 0.91122 1.00000
  K5 K 0.53536 0.54346 0.08878 1.00000
  K6 K 0.67774 0.17960 0.36072 1.00000
  K7 K 0.32226 0.82040 0.63928 1.00000
  Rb1 Rb 0.40440 0.91078 0.82034 1.00000
  Rb2 Rb 0.72891 0.72790 0.45632 1.00000
  Rb3 Rb 0.27109 0.27210 0.54368 1.00000
  Rb4 Rb 0.59560 0.08922 0.17966 1.00000
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