导航

HEAS Data Platform · 材料科学计算数据库

Ag2PbS9

Alexandria ALEX

Alex-ID: agm102064166 · 空间群: P1 (#1)

基础信息

化学式
Ag2PbS9
Alex-ID
agm102064166
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
319.07
ų
晶胞参数 a
4.8117
Å
晶胞参数 b
9.8318
Å
晶胞参数 c
9.1414
Å
α 角
132.03
°
β 角
95.38
°
γ 角
89.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2PbS9
Ag
2.00 · 16.7%
Pb
1.00 · 8.3%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
-0.4851
eV/atom
校正后总能量
-52.3796
eV
原始总能量
-46.4084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1507
eV
费米能级态密度
2.1280
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_688_spg1

分解产物

AgS9 PbS AgS2

计算时间

2025-05-24 00:50:29

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: agm102064166).

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 agm102064166
data_agm102064166
_cell_length_a     4.81171
_cell_length_b     9.83177
_cell_length_c     9.14143
_cell_angle_alpha  132.02731
_cell_angle_beta   95.38200
_cell_angle_gamma  89.32187
_cell_volume       319.06591
_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 0.90652 0.33303 0.69456 1.00000
  Ag2 Ag 0.82379 0.72766 0.30980 1.00000
  Pb1 Pb 0.87169 0.86969 0.88481 1.00000
  S1 S 0.40244 0.02561 0.85614 1.00000
  S2 S 0.12636 0.03325 0.50725 1.00000
  S3 S 0.89646 0.60609 0.48127 1.00000
  S4 S 0.78057 0.20900 0.35124 1.00000
  S5 S 0.41376 0.69582 0.06941 1.00000
  S6 S 0.58841 0.40458 0.37633 1.00000
  S7 S 0.48063 0.02956 0.63864 1.00000
  S8 S 0.15979 0.50384 0.03321 1.00000
  S9 S 0.54958 0.56187 0.79734 1.00000
获取直接链接