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Ag5BiS5

Alexandria ALEX

Alex-ID: agm003673359 · 空间群: C2/m (#12)

基础信息

化学式
Ag5BiS5
Alex-ID
agm003673359
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
234.49
ų
晶胞参数 a
5.3351
Å
晶胞参数 b
6.6220
Å
晶胞参数 c
7.6658
Å
α 角
107.26
°
β 角
90.00
°
γ 角
113.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ag5BiS5
Ag
5.00 · 45.5%
Bi
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0880
eV/atom
形成能
-0.3252
eV/atom
校正后总能量
-42.3521
eV
原始总能量
-39.0348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0444
eV
费米能级态密度
3.9384
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

AgBiS2 Ag2S AgS2

计算时间

2022-04-09 17:40:28.534090

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: agm003673359).

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 agm003673359
data_agm003673359
_cell_length_a     5.33507
_cell_length_b     6.62204
_cell_length_c     7.66581
_cell_angle_alpha  107.26462
_cell_angle_beta   90.00000
_cell_angle_gamma  113.75500
_cell_volume       234.48690
_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 0.65909 0.31818 0.33531 1.00000
  Ag2 Ag 0.66104 0.32207 0.81843 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.33896 0.67793 0.18157 1.00000
  Ag5 Ag 0.34091 0.68182 0.66469 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  S1 S 0.84615 0.69231 0.19771 1.00000
  S2 S 0.82227 0.64454 0.65938 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.17773 0.35546 0.34062 1.00000
  S5 S 0.15385 0.30769 0.80229 1.00000
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