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Pb4SeF6

Alexandria ALEX

Alex-ID: agm003662777 · 空间群: P-6m2 (#187)

基础信息

化学式
Pb4SeF6
Alex-ID
agm003662777
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
200.18
ų
晶胞参数 a
3.8815
Å
晶胞参数 b
7.7170
Å
晶胞参数 c
7.7170
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pb4SeF6
Pb
4.00 · 36.4%
Se
1.00 · 9.1%
F
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-2.2468
eV/atom
校正后总能量
-51.5621
eV
原始总能量
-51.5621
eV

电子结构

间接带隙
2.0063
eV
直接带隙
2.2293
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_3_spg187

分解产物

PbSe PbF2

计算时间

2022-04-08 10:55:31.586791

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: agm003662777).

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 agm003662777
data_agm003662777
_cell_length_a     3.88153
_cell_length_b     7.71699
_cell_length_c     7.71699
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.18411
_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
  Pb1 Pb 0.50000 0.82631 0.65262 1.00000
  Pb2 Pb 0.50000 0.34738 0.17369 1.00000
  Pb3 Pb 0.50000 0.82631 0.17369 1.00000
  Pb4 Pb 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.53328 0.06657 1.00000
  F2 F 0.50000 0.59653 0.79826 1.00000
  F3 F 0.00000 0.53328 0.46672 1.00000
  F4 F 0.00000 0.93343 0.46672 1.00000
  F5 F 0.50000 0.20174 0.79826 1.00000
  F6 F 0.50000 0.20174 0.40348 1.00000
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