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Tl4Pb3

Alexandria ALEX

Alex-ID: agm045378985 · 空间群: R-3m (#166)

基础信息

化学式
Tl4Pb3
Alex-ID
agm045378985
元素数
2
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
220.60
ų
晶胞参数 a
21.0612
Å
晶胞参数 b
21.0612
Å
晶胞参数 c
21.0612
Å
α 角
9.49
°
β 角
9.49
°
γ 角
9.49
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4Pb3
Tl
4.00 · 57.1%
Pb
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
0.0231
eV/atom
校正后总能量
-20.4281
eV
原始总能量
-20.4281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1011
eV
费米能级态密度
2.5750
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_11_spg164

分解产物

TlPb Tl

计算时间

2025-04-19 10:27:36

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: agm045378985).

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 agm045378985
data_agm045378985
_cell_length_a     21.06120
_cell_length_b     21.06120
_cell_length_c     21.06120
_cell_angle_alpha  9.49348
_cell_angle_beta   9.49348
_cell_angle_gamma  9.49348
_cell_volume       220.59731
_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
  Tl1 Tl 0.14337 0.14337 0.14337 1.00000
  Tl2 Tl 0.28502 0.28502 0.28502 1.00000
  Tl3 Tl 0.71498 0.71498 0.71498 1.00000
  Tl4 Tl 0.85663 0.85663 0.85663 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.42847 0.42847 0.42847 1.00000
  Pb3 Pb 0.57153 0.57153 0.57153 1.00000
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