Te(H3S)2

Alexandria ALEX

Alex-ID: agm071263232 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Te(H3S)2

Alex-ID

agm071263232

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

626.44

Å³

晶胞参数 a

8.5564

晶胞参数 b

8.5564

晶胞参数 c

8.5564

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Te(H3S)2

4.00 · 11.1%

24.00 · 66.7%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.1868

eV/atom

形成能

-0.1563

eV/atom

校正后总能量

-128.9683

原始总能量

-123.6607

电子结构

间接带隙

2.4651

直接带隙

2.4651

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_5860_spg212

分解产物

H3S Te

计算时间

2024-08-06 21:53:14.665125

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: agm071263232).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071263232
data_agm071263232
_cell_length_a     8.55642
_cell_length_b     8.55642
_cell_length_c     8.55642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       626.43507
_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 0.12500 0.12500 0.12500 1.00000
  Te2 Te 0.37500 0.87500 0.62500 1.00000
  Te3 Te 0.87500 0.62500 0.37500 1.00000
  Te4 Te 0.62500 0.37500 0.87500 1.00000
  H1 H 0.82127 0.70136 0.62361 1.00000
  H2 H 0.67873 0.29864 0.12361 1.00000
  H3 H 0.17873 0.20136 0.87639 1.00000
  H4 H 0.32127 0.79864 0.37639 1.00000
  H5 H 0.62361 0.82127 0.70136 1.00000
  H6 H 0.12361 0.67873 0.29864 1.00000
  H7 H 0.87639 0.17873 0.20136 1.00000
  H8 H 0.37639 0.32127 0.79864 1.00000
  H9 H 0.70136 0.62361 0.82127 1.00000
  H10 H 0.29864 0.12361 0.67873 1.00000
  H11 H 0.20136 0.87639 0.17873 1.00000
  H12 H 0.79864 0.37639 0.32127 1.00000
  H13 H 0.95136 0.57127 0.12639 1.00000
  H14 H 0.54864 0.42873 0.62639 1.00000
  H15 H 0.45136 0.92873 0.87361 1.00000
  H16 H 0.04864 0.07127 0.37361 1.00000
  H17 H 0.07127 0.37361 0.04864 1.00000
  H18 H 0.92873 0.87361 0.45136 1.00000
  H19 H 0.42873 0.62639 0.54864 1.00000
  H20 H 0.57127 0.12639 0.95136 1.00000
  H21 H 0.87361 0.45136 0.92873 1.00000
  H22 H 0.37361 0.04864 0.07127 1.00000
  H23 H 0.12639 0.95136 0.57127 1.00000
  H24 H 0.62639 0.54864 0.42873 1.00000
  S1 S 0.47907 0.47907 0.47907 1.00000
  S2 S 0.02093 0.52093 0.97907 1.00000
  S3 S 0.52093 0.97907 0.02093 1.00000
  S4 S 0.97907 0.02093 0.52093 1.00000
  S5 S 0.72907 0.22907 0.27093 1.00000
  S6 S 0.77093 0.77093 0.77093 1.00000
  S7 S 0.22907 0.27093 0.72907 1.00000
  S8 S 0.27093 0.72907 0.22907 1.00000

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