导航

HEAS Data Platform · 材料科学计算数据库

KRb4F5

Alexandria ALEX

Alex-ID: agm059654545 · 空间群: C2/m (#12)

基础信息

化学式
KRb4F5
Alex-ID
agm059654545
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
227.83
ų
晶胞参数 a
6.9464
Å
晶胞参数 b
6.9464
Å
晶胞参数 c
9.8255
Å
α 角
61.80
°
β 角
118.20
°
γ 角
146.46
°

组成

元素组成(原子分数)
组成信息
化学式
KRb4F5
K
1.00 · 10.0%
Rb
4.00 · 40.0%
F
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-2.9005
eV/atom
校正后总能量
-41.0802
eV
原始总能量
-41.0802
eV

电子结构

间接带隙
5.5530
eV
直接带隙
5.5699
eV
费米能级态密度
0.0000
总磁矩
0.4233
μB

其他信息

原型 ID

AB4C5_62_spg12

分解产物

RbF KF

计算时间

2024-12-17 21:25:55

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: agm059654545).

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 agm059654545
data_agm059654545
_cell_length_a     6.94635
_cell_length_b     6.94635
_cell_length_c     9.82551
_cell_angle_alpha  61.80217
_cell_angle_beta   118.19783
_cell_angle_gamma  146.45905
_cell_volume       227.83333
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.39967 0.60033 0.60276 1.00000
  Rb2 Rb 0.79975 0.20025 0.19723 1.00000
  Rb3 Rb 0.20025 0.79975 0.80277 1.00000
  Rb4 Rb 0.60033 0.39967 0.39724 1.00000
  F1 F 0.80289 0.19711 0.70726 1.00000
  F2 F 0.19711 0.80289 0.29274 1.00000
  F3 F 0.59521 0.40479 0.90490 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
  F5 F 0.40479 0.59521 0.09510 1.00000
获取直接链接