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SbPb6Se3S2

Alexandria ALEX

Alex-ID: agm004635661 · 空间群: C2/m (#12)

基础信息

化学式
SbPb6Se3S2
Alex-ID
agm004635661
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
351.74
ų
晶胞参数 a
7.5802
Å
晶胞参数 b
7.5802
Å
晶胞参数 c
7.5104
Å
α 角
99.37
°
β 角
99.37
°
γ 角
120.39
°

组成

元素组成(原子分数)
组成信息
化学式
SbPb6Se3S2
Sb
1.00 · 8.3%
Pb
6.00 · 50.0%
Se
3.00 · 25.0%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0672
eV/atom
形成能
-0.5049
eV/atom
校正后总能量
-51.1584
eV
原始总能量
-49.8314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.4939
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

PbS PbSe Sb Pb

计算时间

2022-06-29 22:06:05.850888

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: agm004635661).

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 agm004635661
data_agm004635661
_cell_length_a     7.58019
_cell_length_b     7.58019
_cell_length_c     7.51038
_cell_angle_alpha  99.36882
_cell_angle_beta   99.36882
_cell_angle_gamma  120.38504
_cell_volume       351.73876
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.92065 0.57415 0.75683 1.00000
  Pb2 Pb 0.73972 0.73972 0.24934 1.00000
  Pb3 Pb 0.07935 0.42585 0.24317 1.00000
  Pb4 Pb 0.57415 0.92065 0.75683 1.00000
  Pb5 Pb 0.26028 0.26028 0.75066 1.00000
  Pb6 Pb 0.42585 0.07935 0.24317 1.00000
  Se1 Se 0.15914 0.84086 0.50000 1.00000
  Se2 Se 0.84086 0.15914 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33108 0.66892 0.00000 1.00000
  S2 S 0.66892 0.33108 0.00000 1.00000
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