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KBr5

Alexandria ALEX

Alex-ID: agm005454765 · 空间群: P4/mmm (#123)

基础信息

化学式
KBr5
Alex-ID
agm005454765
元素数
2
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
235.66
ų
晶胞参数 a
5.1987
Å
晶胞参数 b
5.1987
Å
晶胞参数 c
8.7193
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KBr5
K
1.00 · 16.7%
Br
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.2279
eV/atom
形成能
-0.3682
eV/atom
校正后总能量
-11.6759
eV
原始总能量
-11.6759
eV

电子结构

间接带隙
0.9093
eV
直接带隙
0.9156
eV
费米能级态密度
-0.1025
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_231_spg123

分解产物

KBr3 Br

计算时间

2023-03-21 08:08:11.103974

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: agm005454765).

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 agm005454765
data_agm005454765
_cell_length_a     5.19874
_cell_length_b     5.19874
_cell_length_c     8.71927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.65513
_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 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.80084 1.00000
  Br2 Br 0.00000 0.00000 0.19916 1.00000
  Br3 Br 0.50000 0.50000 0.63051 1.00000
  Br4 Br 0.50000 0.50000 0.36949 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
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