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TePb

Alexandria ALEX

Alex-ID: agm061237364 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
TePb
Alex-ID
agm061237364
元素数
2
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
558.08
ų
晶胞参数 a
9.3187
Å
晶胞参数 b
4.5511
Å
晶胞参数 c
14.1116
Å
α 角
90.00
°
β 角
111.17
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TePb
Te
6.00 · 50.0%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0888
eV/atom
形成能
-0.3187
eV/atom
校正后总能量
-44.9249
eV
原始总能量
-44.9249
eV

电子结构

间接带隙
0.9959
eV
直接带隙
1.0654
eV
费米能级态密度
-0.0086
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2155_spg176

分解产物

TePb

计算时间

2024-10-28 18:12:09

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: agm061237364).

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 agm061237364
data_agm061237364
_cell_length_a     9.31871
_cell_length_b     4.55111
_cell_length_c     14.11160
_cell_angle_alpha  90.00000
_cell_angle_beta   111.17404
_cell_angle_gamma  90.00000
_cell_volume       558.07519
_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 0.19281 0.25000 0.62913 1.00000
  Te2 Te 0.05165 0.75000 0.87145 1.00000
  Te3 Te 0.55376 0.75000 0.87026 1.00000
  Te4 Te 0.80719 0.75000 0.37087 1.00000
  Te5 Te 0.44624 0.25000 0.12974 1.00000
  Te6 Te 0.94835 0.25000 0.12855 1.00000
  Pb1 Pb 0.31506 0.25000 0.88699 1.00000
  Pb2 Pb 0.68494 0.75000 0.11301 1.00000
  Pb3 Pb 0.19428 0.75000 0.10437 1.00000
  Pb4 Pb 0.80572 0.25000 0.89563 1.00000
  Pb5 Pb 0.03113 0.25000 0.38448 1.00000
  Pb6 Pb 0.96887 0.75000 0.61552 1.00000
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