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KRb2

Alexandria ALEX

Alex-ID: agm017346045 · 空间群: Cmcm (#63)

基础信息

化学式
KRb2
Alex-ID
agm017346045
元素数
2
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
1,009.47
ų
晶胞参数 a
7.7936
Å
晶胞参数 b
12.0254
Å
晶胞参数 c
12.0363
Å
α 角
87.22
°
β 角
108.80
°
γ 角
108.72
°

组成

元素组成(原子分数)
组成信息
化学式
KRb2
K
4.00 · 33.3%
Rb
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
0.0093
eV/atom
校正后总能量
-12.0377
eV
原始总能量
-12.0377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
11.4650
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_6806_spg12

分解产物

Rb K

计算时间

2025-01-15 01:09:12

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: agm017346045).

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 agm017346045
data_agm017346045
_cell_length_a     7.79365
_cell_length_b     12.02543
_cell_length_c     12.03629
_cell_angle_alpha  87.22178
_cell_angle_beta   108.80016
_cell_angle_gamma  108.72250
_cell_volume       1009.47028
_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 0.88344 0.12452 0.62405 1.00000
  K2 K 0.11656 0.87548 0.37595 1.00000
  K3 K 0.61451 0.37443 0.87384 1.00000
  K4 K 0.38549 0.62557 0.12616 1.00000
  Rb1 Rb 0.11763 0.21400 0.03545 1.00000
  Rb2 Rb 0.88237 0.78600 0.96455 1.00000
  Rb3 Rb 0.61690 0.03689 0.21281 1.00000
  Rb4 Rb 0.38310 0.96311 0.78719 1.00000
  Rb5 Rb 0.88287 0.46336 0.28607 1.00000
  Rb6 Rb 0.11713 0.53664 0.71393 1.00000
  Rb7 Rb 0.38307 0.28684 0.46286 1.00000
  Rb8 Rb 0.61693 0.71316 0.53714 1.00000
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