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Hg2BrN

Alexandria ALEX

Alex-ID: agm005803897 · 空间群: P2_1/m (#11)

基础信息

化学式
Hg2BrN
Alex-ID
agm005803897
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
226.37
ų
晶胞参数 a
4.0456
Å
晶胞参数 b
9.0642
Å
晶胞参数 c
8.4606
Å
α 角
60.51
°
β 角
118.17
°
γ 角
89.70
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2BrN
Hg
4.00 · 50.0%
Br
2.00 · 25.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9075
eV/atom
形成能
0.6474
eV/atom
校正后总能量
-15.5152
eV
原始总能量
-15.5152
eV

电子结构

间接带隙
0.1834
eV
直接带隙
0.6618
eV
费米能级态密度
1.7294
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9340_spg11

分解产物

HgBr Hg HgN2

计算时间

2023-07-13 05:23:36.882946

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: agm005803897).

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 agm005803897
data_agm005803897
_cell_length_a     4.04555
_cell_length_b     9.06424
_cell_length_c     8.46064
_cell_angle_alpha  60.51010
_cell_angle_beta   118.16824
_cell_angle_gamma  89.69809
_cell_volume       226.36624
_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
  Hg1 Hg 0.03476 0.31305 0.78664 1.00000
  Hg2 Hg 0.96524 0.68695 0.21336 1.00000
  Hg3 Hg 0.61954 0.31795 0.36228 1.00000
  Hg4 Hg 0.38046 0.68205 0.63772 1.00000
  Br1 Br 0.92866 0.07937 0.18257 1.00000
  Br2 Br 0.07134 0.92063 0.81743 1.00000
  N1 N 0.63689 0.31419 0.89004 1.00000
  N2 N 0.36311 0.68581 0.10996 1.00000
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