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TePbBr

Alexandria ALEX

Alex-ID: agm005651010 · 空间群: C2/m (#12)

基础信息

化学式
TePbBr
Alex-ID
agm005651010
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
220.82
ų
晶胞参数 a
5.2281
Å
晶胞参数 b
5.2281
Å
晶胞参数 c
9.2833
Å
α 角
97.47
°
β 角
101.95
°
γ 角
113.68
°

组成

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

能量与稳定性

凸包上方能量
0.1042
eV/atom
形成能
-0.4888
eV/atom
校正后总能量
-19.9788
eV
原始总能量
-19.9788
eV

电子结构

间接带隙
0.5054
eV
直接带隙
0.7465
eV
费米能级态密度
-0.0382
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_80_spg166

分解产物

PbBr2 Te TePb

计算时间

2023-06-17 02:00:16.336417

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: agm005651010).

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 agm005651010
data_agm005651010
_cell_length_a     5.22808
_cell_length_b     5.22812
_cell_length_c     9.28328
_cell_angle_alpha  97.47008
_cell_angle_beta   101.94914
_cell_angle_gamma  113.67532
_cell_volume       220.82221
_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 0.22004 0.23364 0.45366 1.00000
  Te2 Te 0.77996 0.76636 0.54634 1.00000
  Pb1 Pb 0.81127 0.42809 0.23936 1.00000
  Pb2 Pb 0.18873 0.57191 0.76064 1.00000
  Br1 Br 0.62533 0.23717 0.86249 1.00000
  Br2 Br 0.37467 0.76283 0.13751 1.00000
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