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Hg3Te2

Alexandria ALEX

Alex-ID: agm005506833 · 空间群: Fdd2 (#43)

基础信息

化学式
Hg3Te2
Alex-ID
agm005506833
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
345.68
ų
晶胞参数 a
15.6156
Å
晶胞参数 b
11.2014
Å
晶胞参数 c
11.0542
Å
α 角
89.02
°
β 角
45.83
°
γ 角
45.06
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3Te2
Hg
6.00 · 60.0%
Te
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2562
eV/atom
形成能
0.1452
eV/atom
校正后总能量
-13.2798
eV
原始总能量
-13.2798
eV

电子结构

间接带隙
0.0565
eV
直接带隙
0.1034
eV
费米能级态密度
1.6024
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_944_spg43

分解产物

HgTe Hg

计算时间

2023-03-21 02:26:50.527361

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: agm005506833).

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 agm005506833
data_agm005506833
_cell_length_a     15.61563
_cell_length_b     11.20143
_cell_length_c     11.05419
_cell_angle_alpha  89.02029
_cell_angle_beta   45.82676
_cell_angle_gamma  45.05689
_cell_volume       345.67832
_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 0.81854 0.75199 0.97243 1.00000
  Hg2 Hg 0.45704 0.97243 0.75199 1.00000
  Hg3 Hg 0.28059 0.79017 0.42831 1.00000
  Hg4 Hg 0.50093 0.42831 0.79017 1.00000
  Hg5 Hg 0.57536 0.92464 0.92464 1.00000
  Hg6 Hg 0.32870 0.67130 0.67130 1.00000
  Te1 Te 0.39490 0.81133 0.04732 1.00000
  Te2 Te 0.74645 0.04732 0.81133 1.00000
  Te3 Te 0.20573 0.50056 0.85196 1.00000
  Te4 Te 0.44176 0.85196 0.50056 1.00000
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