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Pb7Se5

Alexandria ALEX

Alex-ID: agm007883121 · 空间群: C2/m (#12)

基础信息

化学式
Pb7Se5
Alex-ID
agm007883121
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
366.97
ų
晶胞参数 a
4.2631
Å
晶胞参数 b
7.8247
Å
晶胞参数 c
12.4637
Å
α 角
112.51
°
β 角
89.98
°
γ 角
105.83
°

组成

元素组成(原子分数)
组成信息
化学式
Pb7Se5
Pb
7.00 · 58.3%
Se
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1091
eV/atom
形成能
-0.3611
eV/atom
校正后总能量
-47.7450
eV
原始总能量
-47.7450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0348
eV
费米能级态密度
5.6929
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_40_spg12

分解产物

PbSe Pb

计算时间

2024-06-05 19:27:22.285432

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: agm007883121).

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 agm007883121
data_agm007883121
_cell_length_a     4.26309
_cell_length_b     7.82471
_cell_length_c     12.46370
_cell_angle_alpha  112.51412
_cell_angle_beta   89.97913
_cell_angle_gamma  105.82763
_cell_volume       366.96696
_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 0.68405 0.36868 0.59987 1.00000
  Pb2 Pb 0.31595 0.63132 0.40013 1.00000
  Pb3 Pb 0.99360 0.98809 0.24004 1.00000
  Pb4 Pb 0.00640 0.01191 0.75996 1.00000
  Pb5 Pb 0.66621 0.33274 0.08434 1.00000
  Pb6 Pb 0.00000 0.00000 0.50000 1.00000
  Pb7 Pb 0.33379 0.66726 0.91566 1.00000
  Se1 Se 0.65459 0.30761 0.32774 1.00000
  Se2 Se 0.34541 0.69239 0.67226 1.00000
  Se3 Se 0.32563 0.65091 0.16274 1.00000
  Se4 Se 0.67437 0.34909 0.83726 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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