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SiPbSe3

Alexandria ALEX

Alex-ID: agm005752575 · 空间群: C2/m (#12)

基础信息

化学式
SiPbSe3
Alex-ID
agm005752575
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
316.82
ų
晶胞参数 a
7.3328
Å
晶胞参数 b
7.3328
Å
晶胞参数 c
6.0301
Å
α 角
85.75
°
β 角
85.75
°
γ 角
79.01
°

组成

元素组成(原子分数)
组成信息
化学式
SiPbSe3
Si
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-0.4729
eV/atom
校正后总能量
-43.9353
eV
原始总能量
-43.9353
eV

电子结构

间接带隙
1.7095
eV
直接带隙
1.9057
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7077_spg2

分解产物

Si(PbSe2)2 SiSe2

计算时间

2023-07-09 10:35:40.499289

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: agm005752575).

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 agm005752575
data_agm005752575
_cell_length_a     7.33277
_cell_length_b     7.33277
_cell_length_c     6.03014
_cell_angle_alpha  85.74858
_cell_angle_beta   85.74858
_cell_angle_gamma  79.01214
_cell_volume       316.82131
_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
  Si1 Si 0.66820 0.33180 0.50000 1.00000
  Si2 Si 0.33180 0.66820 0.50000 1.00000
  Pb1 Pb 0.81513 0.81513 0.40430 1.00000
  Pb2 Pb 0.18487 0.18487 0.59570 1.00000
  Se1 Se 0.59725 0.59725 0.71372 1.00000
  Se2 Se 0.33603 0.91793 0.26366 1.00000
  Se3 Se 0.91793 0.33603 0.26366 1.00000
  Se4 Se 0.08207 0.66397 0.73634 1.00000
  Se5 Se 0.66397 0.08207 0.73634 1.00000
  Se6 Se 0.40275 0.40275 0.28628 1.00000
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