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Ga(HBr)2

Alexandria ALEX

Alex-ID: agm005963440 · 空间群: C2/m (#12)

基础信息

化学式
Ga(HBr)2
Alex-ID
agm005963440
元素数
3
位点数
5
空间群
C2/m (#12)
晶系
monoclinic
体积
121.06
ų
晶胞参数 a
3.9497
Å
晶胞参数 b
9.5628
Å
晶胞参数 c
10.7756
Å
α 角
39.06
°
β 角
59.01
°
γ 角
92.92
°

组成

元素组成(原子分数)
组成信息
化学式
Ga(HBr)2
Ga
1.00 · 20.0%
H
2.00 · 40.0%
Br
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
-0.3651
eV/atom
校正后总能量
-14.6802
eV
原始总能量
-14.6802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4869
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_2286_spg12

分解产物

GaBr2 GaH6Br GaBr3

计算时间

2023-07-09 22:19:12.830248

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: agm005963440).

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 agm005963440
data_agm005963440
_cell_length_a     3.94967
_cell_length_b     9.56282
_cell_length_c     10.77563
_cell_angle_alpha  39.05699
_cell_angle_beta   59.00652
_cell_angle_gamma  92.92249
_cell_volume       121.06349
_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
  Ga1 Ga 0.20008 0.00003 0.99994 1.00000
  H1 H 0.71433 0.51517 0.95238 1.00000
  H2 H 0.68538 0.48469 0.04776 1.00000
  Br1 Br 0.01572 0.70847 0.46774 1.00000
  Br2 Br 0.38441 0.29157 0.53217 1.00000
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