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K5Br2Cl3

Alexandria ALEX

Alex-ID: agm036627433 · 空间群: C2/m (#12)

基础信息

化学式
K5Br2Cl3
Alex-ID
agm036627433
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
344.18
ų
晶胞参数 a
7.9756
Å
晶胞参数 b
7.9756
Å
晶胞参数 c
11.3509
Å
α 角
61.55
°
β 角
118.45
°
γ 角
146.67
°

组成

元素组成(原子分数)
组成信息
化学式
K5Br2Cl3
K
5.00 · 50.0%
Br
2.00 · 20.0%
Cl
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-2.0464
eV/atom
校正后总能量
-33.0818
eV
原始总能量
-33.0818
eV

电子结构

间接带隙
4.5515
eV
直接带隙
4.5515
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_176_spg12

分解产物

KBr KCl

计算时间

2024-12-08 05:56:19

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: agm036627433).

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 agm036627433
data_agm036627433
_cell_length_a     7.97556
_cell_length_b     7.97556
_cell_length_c     11.35093
_cell_angle_alpha  61.54991
_cell_angle_beta   118.45009
_cell_angle_gamma  146.67194
_cell_volume       344.17762
_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 0.50000 1.00000
  K2 K 0.39846 0.60154 0.09411 1.00000
  K3 K 0.60154 0.39846 0.90589 1.00000
  K4 K 0.20266 0.79734 0.28784 1.00000
  K5 K 0.79734 0.20266 0.71216 1.00000
  Br1 Br 0.60246 0.39754 0.39820 1.00000
  Br2 Br 0.39754 0.60246 0.60180 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.80243 0.19757 0.19585 1.00000
  Cl3 Cl 0.19757 0.80243 0.80415 1.00000
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