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Hg7AuBr12

Alexandria ALEX

Alex-ID: agm005803896 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Hg7AuBr12
Alex-ID
agm005803896
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
735.44
ų
晶胞参数 a
9.8011
Å
晶胞参数 b
9.8011
Å
晶胞参数 c
9.8011
Å
α 角
109.07
°
β 角
109.07
°
γ 角
109.07
°

组成

元素组成（原子分数）
组成信息
化学式
Hg7AuBr12
Hg
7.00 · 35.0%
Au
1.00 · 5.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1280
eV/atom
形成能
-0.2680
eV/atom
校正后总能量
-31.2378
eV
原始总能量
-31.2378
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
8.5317
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_40_spg148

分解产物

HgBr2 Au HgBr

计算时间

2023-07-15 12:08:07.431318

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: agm005803896).

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 agm005803896
data_agm005803896
_cell_length_a     9.80107
_cell_length_b     9.80107
_cell_length_c     9.80107
_cell_angle_alpha  109.06601
_cell_angle_beta   109.06602
_cell_angle_gamma  109.06601
_cell_volume       735.44019
_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 0.96887 0.67017 0.90684 1.00000
  Hg2 Hg 0.32983 0.09316 0.03113 1.00000
  Hg3 Hg 0.09316 0.03113 0.32983 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.90684 0.96887 0.67017 1.00000
  Hg6 Hg 0.67017 0.90684 0.96887 1.00000
  Hg7 Hg 0.03113 0.32983 0.09316 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.98921 0.32899 0.81736 1.00000
  Br2 Br 0.67101 0.18264 0.01079 1.00000
  Br3 Br 0.41090 0.16758 0.43805 1.00000
  Br4 Br 0.83242 0.56195 0.58910 1.00000
  Br5 Br 0.18264 0.01079 0.67101 1.00000
  Br6 Br 0.56195 0.58910 0.83242 1.00000
  Br7 Br 0.43805 0.41090 0.16758 1.00000
  Br8 Br 0.81736 0.98921 0.32899 1.00000
  Br9 Br 0.16758 0.43805 0.41090 1.00000
  Br10 Br 0.58910 0.83242 0.56195 1.00000
  Br11 Br 0.32899 0.81736 0.98921 1.00000
  Br12 Br 0.01079 0.67101 0.18264 1.00000
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