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K3Rb4

Alexandria ALEX

Alex-ID: agm017108827 · 空间群: P-1 (#2)

基础信息

化学式
K3Rb4
Alex-ID
agm017108827
元素数
2
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
583.74
ų
晶胞参数 a
4.6904
Å
晶胞参数 b
12.2871
Å
晶胞参数 c
11.7521
Å
α 角
118.40
°
β 角
90.80
°
γ 角
99.72
°

组成

元素组成(原子分数)
组成信息
化学式
K3Rb4
K
3.00 · 42.9%
Rb
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
0.0195
eV/atom
校正后总能量
-7.0401
eV
原始总能量
-7.0401
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
5.5795
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_0_spg12

分解产物

Rb K

计算时间

2025-06-17 09:34:51

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: agm017108827).

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 agm017108827
data_agm017108827
_cell_length_a     4.69036
_cell_length_b     12.28705
_cell_length_c     11.75211
_cell_angle_alpha  118.40007
_cell_angle_beta   90.80447
_cell_angle_gamma  99.71657
_cell_volume       583.73875
_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 0.77896 0.57327 0.86957 1.00000
  K2 K 0.22104 0.42673 0.13043 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.56491 0.13801 0.73041 1.00000
  Rb2 Rb 0.43509 0.86199 0.26959 1.00000
  Rb3 Rb 0.85661 0.70563 0.54955 1.00000
  Rb4 Rb 0.14339 0.29437 0.45045 1.00000
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