Ag3BS3

Alexandria ALEX

Alex-ID: agm071243764 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Ag3BS3

Alex-ID

agm071243764

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,018.47

Å³

晶胞参数 a

10.0612

晶胞参数 b

10.0612

晶胞参数 c

10.0612

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ag3BS3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1515

eV/atom

形成能

-0.3227

eV/atom

校正后总能量

-119.4888

原始总能量

-111.5273

电子结构

间接带隙

0.0000

直接带隙

0.0363

费米能级态密度

5.8131

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2855_spg212

分解产物

Ag2S BS2 Ag

计算时间

2024-08-05 16:42:13.193760

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: agm071243764).

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 agm071243764
data_agm071243764
_cell_length_a     10.06118
_cell_length_b     10.06118
_cell_length_c     10.06118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.46789
_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 0.62500 0.25619 0.99381 1.00000
  Ag2 Ag 0.87500 0.74381 0.49381 1.00000
  Ag3 Ag 0.37500 0.75619 0.50619 1.00000
  Ag4 Ag 0.12500 0.24381 0.00619 1.00000
  Ag5 Ag 0.99381 0.62500 0.25619 1.00000
  Ag6 Ag 0.49381 0.87500 0.74381 1.00000
  Ag7 Ag 0.50619 0.37500 0.75619 1.00000
  Ag8 Ag 0.00619 0.12500 0.24381 1.00000
  Ag9 Ag 0.25619 0.99381 0.62500 1.00000
  Ag10 Ag 0.74381 0.49381 0.87500 1.00000
  Ag11 Ag 0.75619 0.50619 0.37500 1.00000
  Ag12 Ag 0.24381 0.00619 0.12500 1.00000
  B1 B 0.62500 0.62500 0.62500 1.00000
  B2 B 0.87500 0.37500 0.12500 1.00000
  B3 B 0.37500 0.12500 0.87500 1.00000
  B4 B 0.12500 0.87500 0.37500 1.00000
  S1 S 0.62500 0.75353 0.49647 1.00000
  S2 S 0.87500 0.24647 0.99647 1.00000
  S3 S 0.37500 0.25353 0.00353 1.00000
  S4 S 0.12500 0.74647 0.50353 1.00000
  S5 S 0.49647 0.62500 0.75353 1.00000
  S6 S 0.99647 0.87500 0.24647 1.00000
  S7 S 0.00353 0.37500 0.25353 1.00000
  S8 S 0.50353 0.12500 0.74647 1.00000
  S9 S 0.75353 0.49647 0.62500 1.00000
  S10 S 0.24647 0.99647 0.87500 1.00000
  S11 S 0.25353 0.00353 0.37500 1.00000
  S12 S 0.74647 0.50353 0.12500 1.00000

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