导航

HEAS Data Platform · 材料科学计算数据库

K2Rb

Alexandria ALEX

Alex-ID: agm017014077 · 空间群: Cmcm (#63)

基础信息

化学式
K2Rb
Alex-ID
agm017014077
元素数
2
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
934.69
ų
晶胞参数 a
7.5774
Å
晶胞参数 b
11.7701
Å
晶胞参数 c
11.7414
Å
α 角
80.20
°
β 角
71.48
°
γ 角
70.71
°

组成

元素组成(原子分数)
组成信息
化学式
K2Rb
K
8.00 · 66.7%
Rb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
0.0094
eV/atom
校正后总能量
-12.5750
eV
原始总能量
-12.5750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
10.7031
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_669_spg194

分解产物

Rb K

计算时间

2025-01-21 00:59:57

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: agm017014077).

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 agm017014077
data_agm017014077
_cell_length_a     7.57740
_cell_length_b     11.77006
_cell_length_c     11.74135
_cell_angle_alpha  80.19646
_cell_angle_beta   71.47875
_cell_angle_gamma  70.71074
_cell_volume       934.69107
_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 0.91514 0.70180 0.45373 1.00000
  K2 K 0.08486 0.29820 0.54627 1.00000
  K3 K 0.08309 0.79764 0.04922 1.00000
  K4 K 0.91691 0.20236 0.95078 1.00000
  K5 K 0.42957 0.95163 0.20266 1.00000
  K6 K 0.57043 0.04837 0.79734 1.00000
  K7 K 0.57037 0.54753 0.29820 1.00000
  K8 K 0.42963 0.45247 0.70180 1.00000
  Rb1 Rb 0.24334 0.87556 0.62610 1.00000
  Rb2 Rb 0.75666 0.12444 0.37390 1.00000
  Rb3 Rb 0.75462 0.62563 0.87600 1.00000
  Rb4 Rb 0.24538 0.37437 0.12400 1.00000
获取直接链接