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HgTe3S7

Alexandria ALEX

Alex-ID: agm005963530 · 空间群: P1 (#1)

基础信息

化学式
HgTe3S7
Alex-ID
agm005963530
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
420.04
ų
晶胞参数 a
9.5080
Å
晶胞参数 b
8.2164
Å
晶胞参数 c
7.8819
Å
α 角
129.06
°
β 角
75.56
°
γ 角
118.27
°

组成

元素组成(原子分数)
组成信息
化学式
HgTe3S7
Hg
1.00 · 9.1%
Te
3.00 · 27.3%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0913
eV/atom
形成能
-0.3184
eV/atom
校正后总能量
-42.1802
eV
原始总能量
-37.5360
eV

电子结构

间接带隙
0.9757
eV
直接带隙
0.9986
eV
费米能级态密度
-0.0810
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_381_spg1

分解产物

HgS9 HgTe Te

计算时间

2023-08-13 00:16:55.186266

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: agm005963530).

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 agm005963530
data_agm005963530
_cell_length_a     9.50803
_cell_length_b     8.21643
_cell_length_c     7.88193
_cell_angle_alpha  129.05689
_cell_angle_beta   75.55796
_cell_angle_gamma  118.26874
_cell_volume       420.03655
_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 0.37735 0.51997 0.51481 1.00000
  Te1 Te 0.08546 0.83299 0.15254 1.00000
  Te2 Te 0.68102 0.94543 0.02222 1.00000
  Te3 Te 0.00457 0.16770 0.79285 1.00000
  S1 S 0.14262 0.42278 0.34385 1.00000
  S2 S 0.23391 0.07726 0.49655 1.00000
  S3 S 0.79599 0.29849 0.05642 1.00000
  S4 S 0.20839 0.56550 0.93022 1.00000
  S5 S 0.96463 0.41326 0.55220 1.00000
  S6 S 0.86241 0.10791 0.50625 1.00000
  S7 S 0.64366 0.64869 0.63208 1.00000
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