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K4Rb2Br5

Alexandria ALEX

Alex-ID: agm005684253 · 空间群: R-3m (#166)

基础信息

化学式
K4Rb2Br5
Alex-ID
agm005684253
元素数
3
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
545.86
ų
晶胞参数 a
4.9881
Å
晶胞参数 b
4.9881
Å
晶胞参数 c
25.4962
Å
α 角
84.39
°
β 角
84.39
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Rb2Br5
K
4.00 · 36.4%
Rb
2.00 · 18.2%
Br
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0801
eV/atom
形成能
-1.5093
eV/atom
校正后总能量
-31.3105
eV
原始总能量
-31.3105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
1.8896
总磁矩
0.0002
μB

其他信息

原型 ID

A2B4C5_333_spg166

分解产物

RbBr K KBr

计算时间

2023-06-21 19:18:07.567042

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: agm005684253).

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 agm005684253
data_agm005684253
_cell_length_a     4.98807
_cell_length_b     4.98807
_cell_length_c     25.49618
_cell_angle_alpha  84.38634
_cell_angle_beta   84.38634
_cell_angle_gamma  60.00000
_cell_volume       545.86057
_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 0.30385 0.30385 0.08845 1.00000
  K2 K 0.42321 0.42321 0.73038 1.00000
  K3 K 0.57679 0.57679 0.26962 1.00000
  K4 K 0.69615 0.69615 0.91155 1.00000
  Rb1 Rb 0.85974 0.85974 0.42077 1.00000
  Rb2 Rb 0.14026 0.14026 0.57923 1.00000
  Br1 Br 0.22153 0.22153 0.33540 1.00000
  Br2 Br 0.38230 0.38230 0.85311 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.61770 0.61770 0.14689 1.00000
  Br5 Br 0.77847 0.77847 0.66460 1.00000
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