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Ag12Te5Cl2

Alexandria ALEX

Alex-ID: agm005644334 · 空间群: C2/m (#12)

基础信息

化学式
Ag12Te5Cl2
Alex-ID
agm005644334
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
471.28
ų
晶胞参数 a
8.1425
Å
晶胞参数 b
8.5897
Å
晶胞参数 c
9.0490
Å
α 角
118.03
°
β 角
90.00
°
γ 角
118.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ag12Te5Cl2
Ag
12.00 · 63.2%
Te
5.00 · 26.3%
Cl
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-0.1490
eV/atom
校正后总能量
-55.2615
eV
原始总能量
-55.2615
eV

电子结构

间接带隙
0.0817
eV
直接带隙
0.1011
eV
费米能级态密度
1.5003
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_327_spg12

分解产物

Ag2Te Ag5Te2Cl

计算时间

2023-06-23 05:49:57.869226

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: agm005644334).

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 agm005644334
data_agm005644334
_cell_length_a     8.14252
_cell_length_b     8.58972
_cell_length_c     9.04903
_cell_angle_alpha  118.03239
_cell_angle_beta   90.00000
_cell_angle_gamma  118.29225
_cell_volume       471.28447
_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 0.08447 0.16894 0.28344 1.00000
  Ag2 Ag 0.13266 0.61552 0.88051 1.00000
  Ag3 Ag 0.48286 0.61552 0.88052 1.00000
  Ag4 Ag 0.16470 0.76069 0.43848 1.00000
  Ag5 Ag 0.59598 0.76069 0.43848 1.00000
  Ag6 Ag 0.51394 0.02787 0.73286 1.00000
  Ag7 Ag 0.48606 0.97213 0.26714 1.00000
  Ag8 Ag 0.83530 0.23931 0.56152 1.00000
  Ag9 Ag 0.40402 0.23931 0.56152 1.00000
  Ag10 Ag 0.86734 0.38448 0.11949 1.00000
  Ag11 Ag 0.51714 0.38448 0.11948 1.00000
  Ag12 Ag 0.91553 0.83106 0.71656 1.00000
  Te1 Te 0.29815 0.59629 0.59303 1.00000
  Te2 Te 0.27561 0.55122 0.12577 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.72439 0.44878 0.87423 1.00000
  Te5 Te 0.70185 0.40371 0.40697 1.00000
  Cl1 Cl 0.79381 0.00000 0.00000 1.00000
  Cl2 Cl 0.20619 0.00000 0.00000 1.00000
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