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HBr

Alexandria ALEX

Alex-ID: agm079201879 · 空间群: P1 (#1)

基础信息

化学式
HBr
Alex-ID
agm079201879
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
391.51
ų
晶胞参数 a
8.3255
Å
晶胞参数 b
8.1365
Å
晶胞参数 c
7.0731
Å
α 角
78.57
°
β 角
119.94
°
γ 角
109.31
°

组成

元素组成(原子分数)
组成信息
化学式
HBr
H
6.00 · 50.0%
Br
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-0.2990
eV/atom
校正后总能量
-33.0632
eV
原始总能量
-33.0632
eV

电子结构

间接带隙
4.7317
eV
直接带隙
4.7584
eV
费米能级态密度
0.0000
总磁矩
0.1360
μB

其他信息

原型 ID

AB_11261_spg2

分解产物

HBr

计算时间

2025-04-01 07:14:12.084471

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: agm079201879).

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 agm079201879
data_agm079201879
_cell_length_a     8.32547
_cell_length_b     8.13651
_cell_length_c     7.07311
_cell_angle_alpha  78.57164
_cell_angle_beta   119.93916
_cell_angle_gamma  109.31228
_cell_volume       391.51244
_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 0.77958 0.09609 0.60936 1.00000
  H2 H 0.25125 0.92912 0.56851 1.00000
  H3 H 0.92145 0.72971 0.22190 1.00000
  H4 H 0.09283 0.38989 0.75260 1.00000
  H5 H 0.33712 0.25413 0.68706 1.00000
  H6 H 0.53771 0.51111 0.99082 1.00000
  Br1 Br 0.36190 0.98374 0.79666 1.00000
  Br2 Br 0.68863 0.94902 0.46889 1.00000
  Br3 Br 0.95728 0.35148 0.83854 1.00000
  Br4 Br 0.09933 0.84281 0.22059 1.00000
  Br5 Br 0.64762 0.52681 0.22741 1.00000
  Br6 Br 0.32529 0.43610 0.61766 1.00000
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