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Ge3PbSe4

Alexandria ALEX

Alex-ID: agm005267753 · 空间群: Pm (#6)

基础信息

化学式
Ge3PbSe4
Alex-ID
agm005267753
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
205.90
ų
晶胞参数 a
3.9928
Å
晶胞参数 b
4.5330
Å
晶胞参数 c
11.3761
Å
α 角
89.78
°
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
Ge3PbSe4
Ge
3.00 · 37.5%
Pb
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-0.2826
eV/atom
校正后总能量
-33.7836
eV
原始总能量
-33.7836
eV

电子结构

间接带隙
0.7169
eV
直接带隙
0.8711
eV
费米能级态密度
-0.0204
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_77_spg25

分解产物

PbSe GeSe

计算时间

2023-04-21 01:02:16.666112

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: agm005267753).

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 agm005267753
data_agm005267753
_cell_length_a     3.99283
_cell_length_b     4.53296
_cell_length_c     11.37611
_cell_angle_alpha  89.78033
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.89838
_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
  Ge1 Ge 0.00000 0.85852 0.88160 1.00000
  Ge2 Ge 0.50000 0.36941 0.63552 1.00000
  Ge3 Ge 0.50000 0.13042 0.11891 1.00000
  Pb1 Pb 0.00000 0.59840 0.38510 1.00000
  Se1 Se 0.00000 0.50755 0.12977 1.00000
  Se2 Se 0.00000 0.99808 0.65335 1.00000
  Se3 Se 0.50000 0.48759 0.85362 1.00000
  Se4 Se 0.50000 0.05004 0.34214 1.00000
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