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K3Rb7In2

Alexandria ALEX

Alex-ID: agm024679697 · 空间群: P1 (#1)

基础信息

化学式
K3Rb7In2
Alex-ID
agm024679697
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
851.64
ų
晶胞参数 a
9.1714
Å
晶胞参数 b
9.3703
Å
晶胞参数 c
13.3211
Å
α 角
85.24
°
β 角
74.92
°
γ 角
50.81
°

组成

元素组成(原子分数)
组成信息
化学式
K3Rb7In2
K
3.00 · 25.0%
Rb
7.00 · 58.3%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0584
eV/atom
形成能
0.0183
eV/atom
校正后总能量
-15.3997
eV
原始总能量
-15.3997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
9.0458
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_633_spg1

分解产物

K8In11 K Rb

计算时间

2025-05-18 21:33:41

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: agm024679697).

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 agm024679697
data_agm024679697
_cell_length_a     9.17143
_cell_length_b     9.37033
_cell_length_c     13.32108
_cell_angle_alpha  85.24071
_cell_angle_beta   74.92166
_cell_angle_gamma  50.80918
_cell_volume       851.64350
_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 0.00252 0.97722 0.03519 1.00000
  K2 K 0.28968 0.78079 0.55208 1.00000
  K3 K 0.76866 0.16431 0.43274 1.00000
  Rb1 Rb 0.97640 0.51666 0.49473 1.00000
  Rb2 Rb 0.98862 0.67641 0.82508 1.00000
  Rb3 Rb 0.64959 0.41846 0.82498 1.00000
  Rb4 Rb 0.41346 0.06231 0.74566 1.00000
  Rb5 Rb 0.99213 0.41214 0.11760 1.00000
  Rb6 Rb 0.49843 0.97620 0.27555 1.00000
  Rb7 Rb 0.39305 0.54030 0.18912 1.00000
  In1 In 0.49163 0.84655 0.01032 1.00000
  In2 In 0.53583 0.12864 0.99694 1.00000
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