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InHgSe4

Alexandria ALEX

Alex-ID: agm013441123 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
InHgSe4
Alex-ID
agm013441123
元素数
3
位点数
12
空间群
P2/c (#13)
晶系
monoclinic
体积
312.32
ų
晶胞参数 a
4.3587
Å
晶胞参数 b
7.0800
Å
晶胞参数 c
10.1375
Å
α 角
93.28
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
InHgSe4
In
2.00 · 16.7%
Hg
2.00 · 16.7%
Se
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
-0.1139
eV/atom
校正后总能量
-35.5531
eV
原始总能量
-35.5531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
5.3348
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_139_spg12

分解产物

In2HgSe4 HgSe Se

计算时间

2024-07-13 15:29:59.052784

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: agm013441123).

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 agm013441123
data_agm013441123
_cell_length_a     4.35871
_cell_length_b     7.07996
_cell_length_c     10.13746
_cell_angle_alpha  93.27678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.32497
_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 0.91412 0.00000 0.25000 1.00000
  In2 In 0.08588 0.00000 0.75000 1.00000
  Hg1 Hg 0.56531 0.50000 0.75000 1.00000
  Hg2 Hg 0.43469 0.50000 0.25000 1.00000
  Se1 Se 0.09505 0.68628 0.90306 1.00000
  Se2 Se 0.62334 0.81949 0.60389 1.00000
  Se3 Se 0.90495 0.68628 0.40306 1.00000
  Se4 Se 0.09505 0.31372 0.59694 1.00000
  Se5 Se 0.37666 0.18051 0.39611 1.00000
  Se6 Se 0.37666 0.81949 0.10389 1.00000
  Se7 Se 0.90495 0.31372 0.09694 1.00000
  Se8 Se 0.62334 0.18051 0.89611 1.00000
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