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AgAuS4

Alexandria ALEX

Alex-ID: agm005752446 · 空间群: C2/c (#15)

基础信息

化学式
AgAuS4
Alex-ID
agm005752446
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
300.20
ų
晶胞参数 a
11.5049
Å
晶胞参数 b
11.5049
Å
晶胞参数 c
6.2778
Å
α 角
103.45
°
β 角
85.19
°
γ 角
156.75
°

组成

元素组成(原子分数)
组成信息
化学式
AgAuS4
Ag
2.00 · 16.7%
Au
2.00 · 16.7%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1191
eV/atom
形成能
-0.3347
eV/atom
校正后总能量
-49.2928
eV
原始总能量
-43.9851
eV

电子结构

间接带隙
0.8099
eV
直接带隙
0.8661
eV
费米能级态密度
-0.1371
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3471_spg15

分解产物

AgS9 AuS AgS2

计算时间

2023-07-31 11:28:33.460445

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: agm005752446).

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 agm005752446
data_agm005752446
_cell_length_a     11.50494
_cell_length_b     11.50494
_cell_length_c     6.27775
_cell_angle_alpha  103.45311
_cell_angle_beta   85.19278
_cell_angle_gamma  156.74852
_cell_volume       300.19973
_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 0.75455 0.50455 0.25000 1.00000
  Ag2 Ag 0.24545 0.49545 0.75000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  S1 S 0.04844 0.64544 0.76002 1.00000
  S2 S 0.16101 0.78322 0.49959 1.00000
  S3 S 0.83899 0.21678 0.50041 1.00000
  S4 S 0.61458 0.71159 0.26002 1.00000
  S5 S 0.38542 0.28841 0.73998 1.00000
  S6 S 0.78363 0.66141 0.00041 1.00000
  S7 S 0.21637 0.33859 0.99959 1.00000
  S8 S 0.95156 0.35456 0.23998 1.00000
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