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In2HgGeS6

Alexandria ALEX

Alex-ID: agm004974643 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
In2HgGeS6
Alex-ID
agm004974643
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
592.42
ų
晶胞参数 a
6.6234
Å
晶胞参数 b
10.0825
Å
晶胞参数 c
10.0825
Å
α 角
90.86
°
β 角
70.53
°
γ 角
70.53
°

组成

元素组成（原子分数）
组成信息
化学式
In2HgGeS6
In
4.00 · 20.0%
Hg
2.00 · 10.0%
Ge
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
-0.7349
eV/atom
校正后总能量
-85.2627
eV
原始总能量
-77.3012
eV

电子结构

间接带隙
1.7091
eV
直接带隙
1.7193
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_416_spg15

分解产物

In2HgS4 GeS2

计算时间

2022-08-03 00:04:13.299689

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: agm004974643).

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 agm004974643
data_agm004974643
_cell_length_a     6.62340
_cell_length_b     10.08249
_cell_length_c     10.08249
_cell_angle_alpha  90.86269
_cell_angle_beta   70.52647
_cell_angle_gamma  70.52647
_cell_volume       592.42031
_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 0.37277 0.67270 0.49245 1.00000
  In2 In 0.12723 0.50755 0.32730 1.00000
  In3 In 0.62723 0.32730 0.50755 1.00000
  In4 In 0.87277 0.49245 0.67270 1.00000
  Hg1 Hg 0.25000 0.91204 0.08796 1.00000
  Hg2 Hg 0.75000 0.08796 0.91204 1.00000
  Ge1 Ge 0.25000 0.18979 0.81021 1.00000
  Ge2 Ge 0.75000 0.81021 0.18979 1.00000
  S1 S 0.15817 0.99362 0.79666 1.00000
  S2 S 0.34183 0.20334 0.00638 1.00000
  S3 S 0.84183 0.00638 0.20334 1.00000
  S4 S 0.65817 0.79666 0.99362 1.00000
  S5 S 0.44736 0.87599 0.39434 1.00000
  S6 S 0.05264 0.60566 0.12401 1.00000
  S7 S 0.55264 0.12401 0.60566 1.00000
  S8 S 0.94736 0.39434 0.87599 1.00000
  S9 S 0.95578 0.69532 0.55177 1.00000
  S10 S 0.54422 0.44823 0.30468 1.00000
  S11 S 0.04422 0.30468 0.44823 1.00000
  S12 S 0.45578 0.55177 0.69532 1.00000
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