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HgTeH4

Alexandria ALEX

Alex-ID: agm005771013 · 空间群: C2/c (#15)

基础信息

化学式
HgTeH4
Alex-ID
agm005771013
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
226.63
ų
晶胞参数 a
6.4892
Å
晶胞参数 b
7.3333
Å
晶胞参数 c
7.8665
Å
α 角
62.22
°
β 角
70.13
°
γ 角
43.18
°

组成

元素组成(原子分数)
组成信息
化学式
HgTeH4
Hg
2.00 · 16.7%
Te
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2723
eV/atom
形成能
0.1972
eV/atom
校正后总能量
-30.5572
eV
原始总能量
-30.5572
eV

电子结构

间接带隙
2.2477
eV
直接带隙
2.5524
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2324_spg15

分解产物

TeH2 HgTe HgH4

计算时间

2023-07-10 00:59:24.983372

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: agm005771013).

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 agm005771013
data_agm005771013
_cell_length_a     6.48924
_cell_length_b     7.33325
_cell_length_c     7.86646
_cell_angle_alpha  62.21734
_cell_angle_beta   70.12945
_cell_angle_gamma  43.18035
_cell_volume       226.63192
_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 0.25000 0.15908 0.68184 1.00000
  Hg2 Hg 0.75000 0.84092 0.31816 1.00000
  Te1 Te 0.75000 0.38478 0.23043 1.00000
  Te2 Te 0.25000 0.61522 0.76957 1.00000
  H1 H 0.51515 0.36514 0.94175 1.00000
  H2 H 0.98484 0.69310 0.94175 1.00000
  H3 H 0.62544 0.93413 0.68265 1.00000
  H4 H 0.37456 0.06587 0.31735 1.00000
  H5 H 0.12544 0.61677 0.31735 1.00000
  H6 H 0.01516 0.30690 0.05825 1.00000
  H7 H 0.87456 0.38323 0.68265 1.00000
  H8 H 0.48485 0.63486 0.05825 1.00000
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