导航

HEAS Data Platform · 材料科学计算数据库

KRb5S

Alexandria ALEX

Alex-ID: agm005807034 · 空间群: C2/c (#15)

基础信息

化学式
KRb5S
Alex-ID
agm005807034
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
1,032.57
ų
晶胞参数 a
9.8215
Å
晶胞参数 b
9.8215
Å
晶胞参数 c
13.3663
Å
α 角
70.05
°
β 角
70.05
°
γ 角
60.68
°

组成

元素组成(原子分数)
组成信息
化学式
KRb5S
K
2.00 · 14.3%
Rb
10.00 · 71.4%
S
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0689
eV/atom
形成能
-0.4682
eV/atom
校正后总能量
-26.6902
eV
原始总能量
-25.3633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
7.0152
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_405_spg71

分解产物

Rb2S K2S Rb

计算时间

2023-07-17 16:02:31.254782

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: agm005807034).

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 agm005807034
data_agm005807034
_cell_length_a     9.82153
_cell_length_b     9.82153
_cell_length_c     13.36626
_cell_angle_alpha  70.04515
_cell_angle_beta   70.04515
_cell_angle_gamma  60.68276
_cell_volume       1032.57354
_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 0.50181 0.49819 0.75000 1.00000
  K2 K 0.49819 0.50181 0.25000 1.00000
  Rb1 Rb 0.37106 0.92344 0.92435 1.00000
  Rb2 Rb 0.37444 0.90919 0.43084 1.00000
  Rb3 Rb 0.92344 0.37106 0.42435 1.00000
  Rb4 Rb 0.99800 0.00200 0.75000 1.00000
  Rb5 Rb 0.09081 0.62556 0.06916 1.00000
  Rb6 Rb 0.90919 0.37444 0.93084 1.00000
  Rb7 Rb 0.00200 0.99800 0.25000 1.00000
  Rb8 Rb 0.07656 0.62894 0.57565 1.00000
  Rb9 Rb 0.62556 0.09081 0.56916 1.00000
  Rb10 Rb 0.62894 0.07656 0.07565 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
获取直接链接