导航

HEAS Data Platform · 材料科学计算数据库

TePbI

Alexandria ALEX

Alex-ID: agm003598538 · 空间群: P1 (#1)

基础信息

化学式
TePbI
Alex-ID
agm003598538
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
244.12
ų
晶胞参数 a
5.9905
Å
晶胞参数 b
4.7047
Å
晶胞参数 c
10.4616
Å
α 角
78.41
°
β 角
61.84
°
γ 角
70.10
°

组成

元素组成(原子分数)
组成信息
化学式
TePbI
Te
2.00 · 33.3%
Pb
2.00 · 33.3%
I
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1165
eV/atom
形成能
-0.3445
eV/atom
校正后总能量
-18.8673
eV
原始总能量
-18.8673
eV

电子结构

间接带隙
0.3311
eV
直接带隙
0.4249
eV
费米能级态密度
0.0471
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_828_spg8

分解产物

TePb PbI2 Te

计算时间

2022-03-10 06:07:05.459120

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: agm003598538).

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 agm003598538
data_agm003598538
_cell_length_a     5.99053
_cell_length_b     4.70466
_cell_length_c     10.46165
_cell_angle_alpha  78.41282
_cell_angle_beta   61.83672
_cell_angle_gamma  70.09806
_cell_volume       244.12497
_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 0.81879 0.52786 0.48122 1.00000
  Te2 Te 0.29198 0.64858 0.52854 1.00000
  Pb1 Pb 0.12730 0.99177 0.27701 1.00000
  Pb2 Pb 0.05461 0.71033 0.86368 1.00000
  I1 I 0.46804 0.02818 0.84902 1.00000
  I2 I 0.69303 0.27234 0.12165 1.00000
获取直接链接