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TePb3Se2

Alexandria ALEX

Alex-ID: agm005645069 · 空间群: Immm (#71)

基础信息

化学式
TePb3Se2
Alex-ID
agm005645069
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
190.05
ų
晶胞参数 a
4.4624
Å
晶胞参数 b
6.3454
Å
晶胞参数 c
7.7520
Å
α 角
114.16
°
β 角
106.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TePb3Se2
Te
1.00 · 16.7%
Pb
3.00 · 50.0%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-0.4966
eV/atom
校正后总能量
-24.2273
eV
原始总能量
-24.2273
eV

电子结构

间接带隙
0.7789
eV
直接带隙
0.7789
eV
费米能级态密度
-0.0307
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

TePb PbSe

计算时间

2023-08-24 20:51:02.125280

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: agm005645069).

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 agm005645069
data_agm005645069
_cell_length_a     4.46243
_cell_length_b     6.34542
_cell_length_c     7.75203
_cell_angle_alpha  114.15933
_cell_angle_beta   106.72767
_cell_angle_gamma  90.00000
_cell_volume       190.05418
_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
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.67675 0.67675 0.35350 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.32325 0.32325 0.64650 1.00000
  Se1 Se 0.33619 0.83619 0.67238 1.00000
  Se2 Se 0.66381 0.16381 0.32762 1.00000
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