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Sb4PPb2

Alexandria ALEX

Alex-ID: agm005485495 · 空间群: R-3m (#166)

基础信息

化学式
Sb4PPb2
Alex-ID
agm005485495
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
204.35
ų
晶胞参数 a
13.4218
Å
晶胞参数 b
13.4218
Å
晶胞参数 c
13.4218
Å
α 角
18.13
°
β 角
18.13
°
γ 角
18.13
°

组成

元素组成(原子分数)
组成信息
化学式
Sb4PPb2
Sb
4.00 · 57.1%
P
1.00 · 14.3%
Pb
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1409
eV/atom
形成能
0.1400
eV/atom
校正后总能量
-28.3359
eV
原始总能量
-28.3359
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
3.1831
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_167_spg166

分解产物

P7Pb Sb Pb

计算时间

2023-03-18 01:06:05.964534

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: agm005485495).

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 agm005485495
data_agm005485495
_cell_length_a     13.42180
_cell_length_b     13.42180
_cell_length_c     13.42180
_cell_angle_alpha  18.12581
_cell_angle_beta   18.12581
_cell_angle_gamma  18.12581
_cell_volume       204.35343
_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 0.14510 0.14510 0.14510 1.00000
  Sb2 Sb 0.85490 0.85490 0.85490 1.00000
  Sb3 Sb 0.29610 0.29610 0.29610 1.00000
  Sb4 Sb 0.70390 0.70390 0.70390 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.42075 0.42075 0.42075 1.00000
  Pb2 Pb 0.57925 0.57925 0.57925 1.00000
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