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AgTeS2

Alexandria ALEX

Alex-ID: agm005707193 · 空间群: Pna2_1 (#33)

基础信息

化学式
AgTeS2
Alex-ID
agm005707193
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
518.41
ų
晶胞参数 a
6.7810
Å
晶胞参数 b
8.2534
Å
晶胞参数 c
9.2629
Å
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
AgTeS2
Ag
4.00 · 25.0%
Te
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1135
eV/atom
形成能
-0.2260
eV/atom
校正后总能量
-60.6067
eV
原始总能量
-55.2990
eV

电子结构

间接带隙
0.0113
eV
直接带隙
0.2539
eV
费米能级态密度
3.1550
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8202_spg33

分解产物

AgS9 Ag2TeS3 Te

计算时间

2023-07-13 15:48:28.523510

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: agm005707193).

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 agm005707193
data_agm005707193
_cell_length_a     6.78098
_cell_length_b     8.25340
_cell_length_c     9.26288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.40791
_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
  Ag1 Ag 0.97189 0.39205 0.98364 1.00000
  Ag2 Ag 0.47189 0.60795 0.01636 1.00000
  Ag3 Ag 0.47189 0.10795 0.48364 1.00000
  Ag4 Ag 0.97189 0.89205 0.51636 1.00000
  Te1 Te 0.97431 0.30924 0.39898 1.00000
  Te2 Te 0.47431 0.69076 0.60102 1.00000
  Te3 Te 0.47431 0.19076 0.89898 1.00000
  Te4 Te 0.97431 0.80924 0.10102 1.00000
  S1 S 0.13645 0.64995 0.91844 1.00000
  S2 S 0.63645 0.35005 0.08156 1.00000
  S3 S 0.63645 0.85005 0.41844 1.00000
  S4 S 0.13645 0.14995 0.58156 1.00000
  S5 S 0.66715 0.86493 0.99772 1.00000
  S6 S 0.16715 0.13507 0.00228 1.00000
  S7 S 0.16715 0.63507 0.49772 1.00000
  S8 S 0.66715 0.36493 0.50228 1.00000
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