Hg5Br3N2

Alexandria ALEX

Alex-ID: agm005604649 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Hg5Br3N2

Alex-ID

agm005604649

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

613.88

Å³

晶胞参数 a

4.2844

晶胞参数 b

16.7834

晶胞参数 c

19.3203

α 角

150.07

β 角

96.15

γ 角

97.61

组成

元素组成（原子分数）

组成信息

化学式

Hg5Br3N2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.6700

eV/atom

形成能

0.3869

eV/atom

校正后总能量

-37.7191

原始总能量

-37.7191

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

4.8784

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_300_spg2

分解产物

HgBr Hg HgN2

计算时间

2023-06-25 16:28:57.904430

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: agm005604649).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005604649
data_agm005604649
_cell_length_a     4.28444
_cell_length_b     16.78341
_cell_length_c     19.32033
_cell_angle_alpha  150.07483
_cell_angle_beta   96.15266
_cell_angle_gamma  97.60902
_cell_volume       613.88136
_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 0.64584 0.41286 0.87728 1.00000
  Hg2 Hg 0.15359 0.92377 0.38207 1.00000
  Hg3 Hg 0.35416 0.58714 0.12273 1.00000
  Hg4 Hg 0.84641 0.07623 0.61793 1.00000
  Hg5 Hg 0.06638 0.58292 0.73300 1.00000
  Hg6 Hg 0.93362 0.41708 0.26700 1.00000
  Hg7 Hg 0.55039 0.45845 0.40230 1.00000
  Hg8 Hg 0.44961 0.54155 0.59770 1.00000
  Hg9 Hg 0.06038 0.96267 0.16926 1.00000
  Hg10 Hg 0.93962 0.03733 0.83074 1.00000
  Br1 Br 0.73532 0.61098 0.88226 1.00000
  Br2 Br 0.72861 0.84029 0.56848 1.00000
  Br3 Br 0.26468 0.38902 0.11774 1.00000
  Br4 Br 0.27139 0.15971 0.43152 1.00000
  Br5 Br 0.40021 0.93983 0.84087 1.00000
  Br6 Br 0.59979 0.06017 0.15913 1.00000
  N1 N 0.87739 0.62934 0.12528 1.00000
  N2 N 0.37495 0.12418 0.62505 1.00000
  N3 N 0.12261 0.37066 0.87472 1.00000
  N4 N 0.62505 0.87582 0.37495 1.00000

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