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K5Rb

Alexandria ALEX

Alex-ID: agm047679167 · 空间群: Pmc2_1 (#26)

基础信息

化学式
K5Rb
Alex-ID
agm047679167
元素数
2
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
897.87
ų
晶胞参数 a
5.0175
Å
晶胞参数 b
11.7590
Å
晶胞参数 c
15.2180
Å
α 角
90.00
°
β 角
90.13
°
γ 角
90.00
°

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
0.0080
eV/atom
形成能
0.0080
eV/atom
校正后总能量
-12.8606
eV
原始总能量
-12.8606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
9.2456
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_81_spg51

分解产物

Rb K

计算时间

2025-02-02 06:55:43

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: agm047679167).

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 agm047679167
data_agm047679167
_cell_length_a     5.01748
_cell_length_b     11.75897
_cell_length_c     15.21802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13048
_cell_angle_gamma  90.00000
_cell_volume       897.86574
_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 0.49884 0.88177 0.50510 1.00000
  K2 K 0.50116 0.38177 0.49490 1.00000
  K3 K 0.99960 0.13303 0.99227 1.00000
  K4 K 0.49970 0.36800 0.16335 1.00000
  K5 K 0.00040 0.63303 0.00773 1.00000
  K6 K 0.50030 0.86800 0.83665 1.00000
  K7 K 0.50133 0.39761 0.84039 1.00000
  K8 K 0.99994 0.12693 0.33524 1.00000
  K9 K 0.49867 0.89761 0.15961 1.00000
  K10 K 0.00006 0.62693 0.66476 1.00000
  Rb1 Rb 0.00232 0.13759 0.67293 1.00000
  Rb2 Rb 0.99768 0.63759 0.32707 1.00000
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