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Te2S3I

Alexandria ALEX

Alex-ID: agm005698014 · 空间群: P-1 (#2)

基础信息

化学式
Te2S3I
Alex-ID
agm005698014
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
379.76
ų
晶胞参数 a
8.1106
Å
晶胞参数 b
7.8450
Å
晶胞参数 c
8.1384
Å
α 角
61.71
°
β 角
62.50
°
γ 角
60.81
°

组成

元素组成(原子分数)
组成信息
化学式
Te2S3I
Te
4.00 · 33.3%
S
6.00 · 50.0%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1061
eV/atom
形成能
-0.1913
eV/atom
校正后总能量
-42.7276
eV
原始总能量
-38.7468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0593
eV
费米能级态密度
5.3638
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_24_spg166

分解产物

TeS2 TeI4 TeI

计算时间

2023-08-25 05:40:02.204570

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: agm005698014).

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 agm005698014
data_agm005698014
_cell_length_a     8.11064
_cell_length_b     7.84500
_cell_length_c     8.13844
_cell_angle_alpha  61.71442
_cell_angle_beta   62.50495
_cell_angle_gamma  60.80642
_cell_volume       379.75720
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23228 0.72485 0.79786 1.00000
  S2 S 0.72469 0.23657 0.79348 1.00000
  S3 S 0.23588 0.23894 0.79570 1.00000
  S4 S 0.27531 0.76343 0.20652 1.00000
  S5 S 0.76772 0.27515 0.20214 1.00000
  S6 S 0.76412 0.76106 0.20430 1.00000
  I1 I 0.28990 0.21671 0.33536 1.00000
  I2 I 0.71010 0.78329 0.66464 1.00000
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