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SrPb2Se3

Alexandria ALEX

Alex-ID: agm017264300 · 空间群: C2/m (#12)

基础信息

化学式
SrPb2Se3
Alex-ID
agm017264300
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
365.78
ų
晶胞参数 a
7.6509
Å
晶胞参数 b
7.6509
Å
晶胞参数 c
7.6533
Å
α 角
80.41
°
β 角
99.59
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrPb2Se3
Sr
2.00 · 16.7%
Pb
4.00 · 33.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-1.0555
eV/atom
校正后总能量
-51.8217
eV
原始总能量
-51.8217
eV

电子结构

间接带隙
1.5756
eV
直接带隙
1.6813
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

SrPb3Se4 SrPbSe2

计算时间

2024-10-28 15:48:21

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: agm017264300).

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 agm017264300
data_agm017264300
_cell_length_a     7.65093
_cell_length_b     7.65093
_cell_length_c     7.65325
_cell_angle_alpha  80.40659
_cell_angle_beta   99.59341
_cell_angle_gamma  59.99726
_cell_volume       365.77853
_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
  Sr1 Sr 0.66662 0.66662 0.00000 1.00000
  Sr2 Sr 0.33338 0.33338 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.83313 0.83313 0.50000 1.00000
  Pb4 Pb 0.16687 0.16687 0.50000 1.00000
  Se1 Se 0.75016 0.24984 0.24977 1.00000
  Se2 Se 0.24984 0.75016 0.75023 1.00000
  Se3 Se 0.08325 0.58365 0.24977 1.00000
  Se4 Se 0.41635 0.91675 0.24977 1.00000
  Se5 Se 0.58365 0.08325 0.75023 1.00000
  Se6 Se 0.91675 0.41635 0.75023 1.00000
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