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Hg3TeCl4

Alexandria ALEX

Alex-ID: agm006100656 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Hg3TeCl4
Alex-ID
agm006100656
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
502.48
ų
晶胞参数 a
7.0041
Å
晶胞参数 b
7.4708
Å
晶胞参数 c
12.1350
Å
α 角
113.11
°
β 角
90.00
°
γ 角
117.95
°

组成

元素组成（原子分数）
组成信息
化学式
Hg3TeCl4
Te
2.00 · 12.5%
Hg
6.00 · 37.5%
Cl
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.7861
eV/atom
校正后总能量
-31.0571
eV
原始总能量
-31.0571
eV

电子结构

间接带隙
1.8421
eV
直接带隙
1.8421
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1224_spg9

分解产物

Hg3TeCl4

计算时间

2023-09-22 22:53:00.679069

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: agm006100656).

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 agm006100656
data_agm006100656
_cell_length_a     7.00408
_cell_length_b     7.47082
_cell_length_c     12.13495
_cell_angle_alpha  113.11082
_cell_angle_beta   90.00048
_cell_angle_gamma  117.95296
_cell_volume       502.47797
_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
  Te1 Te 0.71124 0.02917 0.71227 1.00000
  Te2 Te 0.31793 0.02917 0.21227 1.00000
  Hg1 Hg 0.62521 0.27322 0.91998 1.00000
  Hg2 Hg 0.64800 0.27321 0.41998 1.00000
  Hg3 Hg 0.29289 0.67345 0.60758 1.00000
  Hg4 Hg 0.38055 0.67344 0.10758 1.00000
  Hg5 Hg 0.82934 0.79229 0.79153 1.00000
  Hg6 Hg 0.96295 0.79229 0.29153 1.00000
  Cl1 Cl 0.25234 0.26418 0.97551 1.00000
  Cl2 Cl 0.01184 0.26418 0.47551 1.00000
  Cl3 Cl 0.52691 0.33918 0.62796 1.00000
  Cl4 Cl 0.81226 0.33918 0.12796 1.00000
  Cl5 Cl 0.11678 0.68640 0.81486 1.00000
  Cl6 Cl 0.56962 0.68640 0.31486 1.00000
  Cl7 Cl 0.97848 0.72186 0.50015 1.00000
  Cl8 Cl 0.74338 0.72186 0.00015 1.00000
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