AgTe(PbS2)2

Alexandria ALEX

Alex-ID: agm004869974 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

AgTe(PbS2)2

Alex-ID

agm004869974

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

398.54

Å³

晶胞参数 a

7.9539

晶胞参数 b

7.9539

晶胞参数 c

8.2907

α 角

117.33

β 角

117.33

γ 角

90.13

组成

元素组成（原子分数）

组成信息

化学式

AgTe(PbS2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0965

eV/atom

形成能

-0.5083

eV/atom

校正后总能量

-67.9711

原始总能量

-62.6634

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

5.5540

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Ag2TeS3 AgS9 Te PbS

计算时间

2022-07-19 14:05:58.723940

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: agm004869974).

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 agm004869974
data_agm004869974
_cell_length_a     7.95386
_cell_length_b     7.95387
_cell_length_c     8.29074
_cell_angle_alpha  117.33294
_cell_angle_beta   117.33303
_cell_angle_gamma  90.13326
_cell_volume       398.53976
_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 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
  S1 S 0.23788 0.76085 0.02626 1.00000
  S2 S 0.73915 0.26213 0.47374 1.00000
  S3 S 0.26085 0.73786 0.52626 1.00000
  S4 S 0.76214 0.23915 0.97374 1.00000
  S5 S 0.79044 0.76760 0.03116 1.00000
  S6 S 0.73239 0.70956 0.46884 1.00000
  S7 S 0.26760 0.29045 0.53116 1.00000
  S8 S 0.20955 0.23240 0.96884 1.00000

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