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H6BrF12

Alexandria ALEX

Alex-ID: agm007347671 · 空间群: R-3 (#148)

基础信息

化学式
H6BrF12
Alex-ID
agm007347671
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
300.14
ų
晶胞参数 a
7.5036
Å
晶胞参数 b
7.5036
Å
晶胞参数 c
7.5036
Å
α 角
60.21
°
β 角
60.21
°
γ 角
60.21
°

组成

元素组成(原子分数)
组成信息
化学式
H6BrF12
H
6.00 · 31.6%
Br
1.00 · 5.3%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-1.6270
eV/atom
校正后总能量
-69.0712
eV
原始总能量
-69.0712
eV

电子结构

间接带隙
0.4856
eV
直接带隙
0.5611
eV
费米能级态密度
0.1906
总磁矩
1.0209
μB

其他信息

原型 ID

AB6C12_337_spg148

分解产物

BrF6 HF

计算时间

2024-05-09 21:32:31.604054

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: agm007347671).

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 agm007347671
data_agm007347671
_cell_length_a     7.50356
_cell_length_b     7.50356
_cell_length_c     7.50356
_cell_angle_alpha  60.20733
_cell_angle_beta   60.20733
_cell_angle_gamma  60.20733
_cell_volume       300.13811
_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
  H1 H 0.74363 0.22274 0.52183 1.00000
  H2 H 0.77726 0.47817 0.25637 1.00000
  H3 H 0.47817 0.25637 0.77726 1.00000
  H4 H 0.25637 0.77726 0.47817 1.00000
  H5 H 0.22274 0.52183 0.74363 1.00000
  H6 H 0.52183 0.74363 0.22274 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  F1 F 0.64702 0.64484 0.13638 1.00000
  F2 F 0.64484 0.13638 0.64702 1.00000
  F3 F 0.13638 0.64702 0.64484 1.00000
  F4 F 0.35298 0.35516 0.86362 1.00000
  F5 F 0.35516 0.86362 0.35298 1.00000
  F6 F 0.86362 0.35298 0.35516 1.00000
  F7 F 0.71456 0.05458 0.06081 1.00000
  F8 F 0.93919 0.28544 0.94542 1.00000
  F9 F 0.94542 0.93919 0.28544 1.00000
  F10 F 0.28544 0.94542 0.93919 1.00000
  F11 F 0.06081 0.71456 0.05458 1.00000
  F12 F 0.05458 0.06081 0.71456 1.00000
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