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Sb2PbCl8

Alexandria ALEX

Alex-ID: agm005885652 · 空间群: C2/m (#12)

基础信息

化学式
Sb2PbCl8
Alex-ID
agm005885652
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
387.80
ų
晶胞参数 a
6.9169
Å
晶胞参数 b
7.5980
Å
晶胞参数 c
7.5980
Å
α 角
81.40
°
β 角
98.18
°
γ 角
98.18
°

组成

元素组成(原子分数)
组成信息
化学式
Sb2PbCl8
Sb
2.00 · 18.2%
Pb
1.00 · 9.1%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-1.3047
eV/atom
校正后总能量
-36.3357
eV
原始总能量
-36.3357
eV

电子结构

间接带隙
2.1351
eV
直接带隙
2.3879
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_490_spg12

分解产物

PbCl2 SbCl3

计算时间

2023-09-26 02:01:15

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: agm005885652).

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 agm005885652
data_agm005885652
_cell_length_a     6.91693
_cell_length_b     7.59802
_cell_length_c     7.59802
_cell_angle_alpha  81.39777
_cell_angle_beta   98.18477
_cell_angle_gamma  98.18478
_cell_volume       387.79847
_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 0.54233 0.70361 0.70361 1.00000
  Sb2 Sb 0.45767 0.29639 0.29639 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26288 0.35527 0.99937 1.00000
  Cl2 Cl 0.73712 0.00063 0.64473 1.00000
  Cl3 Cl 0.28645 0.86035 0.86035 1.00000
  Cl4 Cl 0.71355 0.13965 0.13965 1.00000
  Cl5 Cl 0.26288 0.99937 0.35527 1.00000
  Cl6 Cl 0.73712 0.64473 0.00063 1.00000
  Cl7 Cl 0.77084 0.56099 0.56099 1.00000
  Cl8 Cl 0.22916 0.43901 0.43901 1.00000
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