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Ag3TeS

Alexandria ALEX

Alex-ID: agm005752703 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ag3TeS
Alex-ID
agm005752703
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
221.80
ų
晶胞参数 a
6.7444
Å
晶胞参数 b
6.7444
Å
晶胞参数 c
6.7444
Å
α 角
61.00
°
β 角
61.00
°
γ 角
61.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ag3TeS
Ag
6.00 · 60.0%
Te
2.00 · 20.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0858
eV/atom
形成能
-0.0918
eV/atom
校正后总能量
-32.5637
eV
原始总能量
-31.2367
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7504
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2440_spg1

分解产物

Ag2S Ag2TeS3 Ag2Te

计算时间

2023-07-05 23:36:46.371284

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: agm005752703).

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 agm005752703
data_agm005752703
_cell_length_a     6.74441
_cell_length_b     6.74441
_cell_length_c     6.74441
_cell_angle_alpha  60.99740
_cell_angle_beta   60.99738
_cell_angle_gamma  60.99741
_cell_volume       221.80215
_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 0.39620 0.20118 0.68187 1.00000
  Ag2 Ag 0.20118 0.68187 0.39620 1.00000
  Ag3 Ag 0.31813 0.60380 0.79882 1.00000
  Ag4 Ag 0.79882 0.31813 0.60380 1.00000
  Ag5 Ag 0.60380 0.79882 0.31813 1.00000
  Ag6 Ag 0.68187 0.39620 0.20118 1.00000
  Te1 Te 0.26865 0.26865 0.26865 1.00000
  Te2 Te 0.73135 0.73135 0.73135 1.00000
  S1 S 0.06398 0.06398 0.06398 1.00000
  S2 S 0.93602 0.93602 0.93602 1.00000
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