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TeAs(HS2)2

Alexandria ALEX

Alex-ID: agm004869944 · 空间群: P1 (#1)

基础信息

化学式
TeAs(HS2)2
Alex-ID
agm004869944
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
433.45
ų
晶胞参数 a
8.8926
Å
晶胞参数 b
7.6400
Å
晶胞参数 c
8.1831
Å
α 角
106.68
°
β 角
118.73
°
γ 角
100.06
°

组成

元素组成(原子分数)
组成信息
化学式
TeAs(HS2)2
Te
2.00 · 12.5%
As
2.00 · 12.5%
H
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
-0.4233
eV/atom
校正后总能量
-68.3345
eV
原始总能量
-63.0268
eV

电子结构

间接带隙
1.6176
eV
直接带隙
1.6987
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_567_spg1

分解产物

H2S5 As2S3 H2S Te

计算时间

2023-03-28 16:59:52.397069

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: agm004869944).

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 agm004869944
data_agm004869944
_cell_length_a     8.89265
_cell_length_b     7.64001
_cell_length_c     8.18305
_cell_angle_alpha  106.67532
_cell_angle_beta   118.73466
_cell_angle_gamma  100.05887
_cell_volume       433.44645
_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 0.94958 0.55943 0.06285 1.00000
  Te2 Te 0.99888 0.30810 0.41867 1.00000
  As1 As 0.43458 0.46522 0.43772 1.00000
  As2 As 0.09084 0.00902 0.99419 1.00000
  H1 H 0.37860 0.98966 0.93961 1.00000
  H2 H 0.55012 0.14631 0.36203 1.00000
  H3 H 0.99051 0.84906 0.58708 1.00000
  H4 H 0.58504 0.47471 0.97454 1.00000
  S1 S 0.30246 0.86788 0.99406 1.00000
  S2 S 0.66357 0.33551 0.50470 1.00000
  S3 S 0.13656 0.67469 0.41734 1.00000
  S4 S 0.80227 0.16893 0.06869 1.00000
  S5 S 0.68850 0.65542 0.01844 1.00000
  S6 S 0.89258 0.93198 0.64908 1.00000
  S7 S 0.27843 0.23528 0.48843 1.00000
  S8 S 0.25746 0.32880 0.08257 1.00000
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