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In2Hg3Br4

Alexandria ALEX

Alex-ID: agm005652003 · 空间群: C2/m (#12)

基础信息

化学式
In2Hg3Br4
Alex-ID
agm005652003
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
609.78
ų
晶胞参数 a
5.6752
Å
晶胞参数 b
11.4556
Å
晶胞参数 c
10.2241
Å
α 角
95.03
°
β 角
106.15
°
γ 角
104.34
°

组成

元素组成(原子分数)
组成信息
化学式
In2Hg3Br4
In
4.00 · 22.2%
Hg
6.00 · 33.3%
Br
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0990
eV/atom
形成能
-0.4126
eV/atom
校正后总能量
-34.0536
eV
原始总能量
-34.0536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0649
eV
费米能级态密度
4.7552
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_753_spg12

分解产物

InBr2 Hg

计算时间

2023-06-30 19:19:40.268537

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: agm005652003).

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 agm005652003
data_agm005652003
_cell_length_a     5.67523
_cell_length_b     11.45561
_cell_length_c     10.22409
_cell_angle_alpha  95.03101
_cell_angle_beta   106.14621
_cell_angle_gamma  104.33591
_cell_volume       609.78424
_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
  In1 In 0.38459 0.81160 0.45712 1.00000
  In2 In 0.03879 0.40776 0.17038 1.00000
  In3 In 0.61541 0.18840 0.54288 1.00000
  In4 In 0.96121 0.59224 0.82962 1.00000
  Hg1 Hg 0.11087 0.85982 0.85911 1.00000
  Hg2 Hg 0.29595 0.12636 0.96765 1.00000
  Hg3 Hg 0.88913 0.14018 0.14089 1.00000
  Hg4 Hg 0.70405 0.87364 0.03235 1.00000
  Hg5 Hg 0.24888 0.53569 0.46259 1.00000
  Hg6 Hg 0.75112 0.46431 0.53741 1.00000
  Br1 Br 0.59674 0.99762 0.69707 1.00000
  Br2 Br 0.86464 0.34800 0.87898 1.00000
  Br3 Br 0.40326 0.00238 0.30293 1.00000
  Br4 Br 0.13536 0.65200 0.12102 1.00000
  Br5 Br 0.87083 0.78061 0.46101 1.00000
  Br6 Br 0.54861 0.40060 0.19706 1.00000
  Br7 Br 0.12917 0.21939 0.53899 1.00000
  Br8 Br 0.45139 0.59940 0.80294 1.00000
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