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CsK2Rb3F6

Alexandria ALEX

Alex-ID: agm004599451 · 空间群: C2/m (#12)

基础信息

化学式
CsK2Rb3F6
Alex-ID
agm004599451
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
277.61
ų
晶胞参数 a
6.9835
Å
晶胞参数 b
6.9835
Å
晶胞参数 c
6.9747
Å
α 角
99.67
°
β 角
99.67
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
CsK2Rb3F6
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Rb
3.00 · 25.0%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-2.8979
eV/atom
校正后总能量
-49.2614
eV
原始总能量
-49.2614
eV

电子结构

间接带隙
5.4628
eV
直接带隙
5.4654
eV
费米能级态密度
0.0000
总磁矩
0.2681
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

CsF KF RbF

计算时间

2022-07-01 17:16:57.190613

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: agm004599451).

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 agm004599451
data_agm004599451
_cell_length_a     6.98355
_cell_length_b     6.98355
_cell_length_c     6.97465
_cell_angle_alpha  99.66712
_cell_angle_beta   99.66712
_cell_angle_gamma  119.95932
_cell_volume       277.60639
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.33298 0.66702 0.00000 1.00000
  K2 K 0.66702 0.33298 0.00000 1.00000
  Rb1 Rb 0.16669 0.83331 0.50000 1.00000
  Rb2 Rb 0.83331 0.16669 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  F1 F 0.91853 0.56688 0.75542 1.00000
  F2 F 0.73062 0.73062 0.24672 1.00000
  F3 F 0.08147 0.43312 0.24458 1.00000
  F4 F 0.56688 0.91853 0.75542 1.00000
  F5 F 0.26938 0.26938 0.75328 1.00000
  F6 F 0.43312 0.08147 0.24458 1.00000
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