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Ag7Se3Cl

Alexandria ALEX

Alex-ID: agm005966432 · 空间群: Cm (#8)

基础信息

化学式
Ag7Se3Cl
Alex-ID
agm005966432
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
277.53
ų
晶胞参数 a
6.2731
Å
晶胞参数 b
6.2731
Å
晶胞参数 c
8.3736
Å
α 角
67.08
°
β 角
67.08
°
γ 角
87.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ag7Se3Cl
Ag
7.00 · 63.6%
Se
3.00 · 27.3%
Cl
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-0.1584
eV/atom
校正后总能量
-33.4272
eV
原始总能量
-33.4272
eV

电子结构

间接带隙
0.2501
eV
直接带隙
0.5693
eV
费米能级态密度
0.1019
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_243_spg8

分解产物

Ag2Se AgCl

计算时间

2023-08-11 21:19:20.471372

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: agm005966432).

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 agm005966432
data_agm005966432
_cell_length_a     6.27307
_cell_length_b     6.27307
_cell_length_c     8.37360
_cell_angle_alpha  67.08448
_cell_angle_beta   67.08449
_cell_angle_gamma  87.14627
_cell_volume       277.53403
_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 0.92186 0.92186 0.54202 1.00000
  Ag2 Ag 0.91277 0.43192 0.81914 1.00000
  Ag3 Ag 0.44006 0.09701 0.35120 1.00000
  Ag4 Ag 0.43192 0.91277 0.81914 1.00000
  Ag5 Ag 0.48425 0.48425 0.72563 1.00000
  Ag6 Ag 0.09701 0.44006 0.35120 1.00000
  Ag7 Ag 0.18354 0.18354 0.11233 1.00000
  Se1 Se 0.66658 0.25334 0.49731 1.00000
  Se2 Se 0.50399 0.50399 0.03222 1.00000
  Se3 Se 0.25334 0.66658 0.49731 1.00000
  Cl1 Cl 0.97968 0.97968 0.00252 1.00000
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