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KBrF5

Alexandria ALEX

Alex-ID: agm005752681 · 空间群: C2/c (#15)

基础信息

化学式
KBrF5
Alex-ID
agm005752681
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
249.79
ų
晶胞参数 a
5.7472
Å
晶胞参数 b
5.7472
Å
晶胞参数 c
9.2673
Å
α 角
68.30
°
β 角
68.30
°
γ 角
65.27
°

组成

元素组成(原子分数)
组成信息
化学式
KBrF5
K
2.00 · 14.3%
Br
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0711
eV/atom
形成能
-1.8443
eV/atom
校正后总能量
-45.5764
eV
原始总能量
-45.5764
eV

电子结构

间接带隙
1.0294
eV
直接带隙
1.0422
eV
费米能级态密度
-0.0831
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_333_spg15

分解产物

KBrF6 KBrF4

计算时间

2023-07-14 03:41:34.522933

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: agm005752681).

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 agm005752681
data_agm005752681
_cell_length_a     5.74724
_cell_length_b     5.74724
_cell_length_c     9.26727
_cell_angle_alpha  68.29875
_cell_angle_beta   68.29873
_cell_angle_gamma  65.26691
_cell_volume       249.79121
_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 0.50484 0.49516 0.75000 1.00000
  K2 K 0.49516 0.50484 0.25000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  F1 F 0.32233 0.07317 0.89630 1.00000
  F2 F 0.63034 0.19618 0.53337 1.00000
  F3 F 0.07317 0.32233 0.39630 1.00000
  F4 F 0.98803 0.01197 0.75000 1.00000
  F5 F 0.80382 0.36966 0.96663 1.00000
  F6 F 0.19618 0.63034 0.03337 1.00000
  F7 F 0.01197 0.98803 0.25000 1.00000
  F8 F 0.92683 0.67767 0.60370 1.00000
  F9 F 0.36966 0.80382 0.46663 1.00000
  F10 F 0.67767 0.92683 0.10370 1.00000
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