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Pb3Se2S

Alexandria ALEX

Alex-ID: agm005644792 · 空间群: Immm (#71)

基础信息

化学式
Pb3Se2S
Alex-ID
agm005644792
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
173.63
ų
晶胞参数 a
4.3336
Å
晶胞参数 b
6.1445
Å
晶胞参数 c
7.5267
Å
α 角
114.09
°
β 角
106.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pb3Se2S
Pb
3.00 · 50.0%
Se
2.00 · 33.3%
S
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-0.6606
eV/atom
校正后总能量
-26.1973
eV
原始总能量
-25.5338
eV

电子结构

间接带隙
0.7976
eV
直接带隙
0.7976
eV
费米能级态密度
-0.0157
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

PbSe PbS

计算时间

2023-08-25 04:39:36.094412

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: agm005644792).

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 agm005644792
data_agm005644792
_cell_length_a     4.33363
_cell_length_b     6.14449
_cell_length_c     7.52668
_cell_angle_alpha  114.09058
_cell_angle_beta   106.73135
_cell_angle_gamma  90.00000
_cell_volume       173.62801
_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
  Pb1 Pb 0.83970 0.33970 0.17941 1.00000
  Pb2 Pb 0.16030 0.66030 0.82059 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.83166 0.83166 0.16332 1.00000
  Se2 Se 0.16834 0.16834 0.83668 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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