导航

HEAS Data Platform · 材料科学计算数据库

BaAg2SbS4

Alexandria ALEX

Alex-ID: agm004774435 · 空间群: I222 (#23)

基础信息

化学式
BaAg2SbS4
Alex-ID
agm004774435
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
211.84
ų
晶胞参数 a
6.8630
Å
晶胞参数 b
6.5484
Å
晶胞参数 c
6.5484
Å
α 角
79.36
°
β 角
58.40
°
γ 角
58.40
°

组成

元素组成(原子分数)
组成信息
化学式
BaAg2SbS4
Ba
1.00 · 12.5%
Ag
2.00 · 25.0%
Sb
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0734
eV/atom
形成能
-0.9176
eV/atom
校正后总能量
-35.5983
eV
原始总能量
-32.9444
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
5.7321
总磁矩
0.0920
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

Ba3Sb2S7 AgS2 Ag2S Ba(SbS2)2

计算时间

2022-07-19 13:50:12.150388

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: agm004774435).

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 agm004774435
data_agm004774435
_cell_length_a     6.86302
_cell_length_b     6.54844
_cell_length_c     6.54844
_cell_angle_alpha  79.35756
_cell_angle_beta   58.39772
_cell_angle_gamma  58.39772
_cell_volume       211.83991
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.68870 0.31130 1.00000
  Ag2 Ag 0.50000 0.31130 0.68870 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  S1 S 0.59565 0.51580 0.87528 1.00000
  S2 S 0.40435 0.12472 0.48420 1.00000
  S3 S 0.98673 0.48420 0.12472 1.00000
  S4 S 0.01327 0.87528 0.51580 1.00000
获取直接链接