Tl2Bi6Pb

Alexandria ALEX

Alex-ID: agm005773767 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Tl2Bi6Pb

Alex-ID

agm005773767

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

291.04

Å³

晶胞参数 a

6.6720

晶胞参数 b

6.6732

晶胞参数 c

6.6732

α 角

96.40

β 角

96.45

γ 角

96.45

组成

元素组成（原子分数）

组成信息

化学式

Tl2Bi6Pb

2.00 · 22.2%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

0.0049

eV/atom

校正后总能量

-31.6827

原始总能量

-31.6827

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

3.6846

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_648_spg12

分解产物

Tl3(Bi2Pb)2 Tl2Bi Bi

计算时间

2023-07-09 19:45:01.483679

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: agm005773767).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005773767
data_agm005773767
_cell_length_a     6.67201
_cell_length_b     6.67319
_cell_length_c     6.67320
_cell_angle_alpha  96.39527
_cell_angle_beta   96.44872
_cell_angle_gamma  96.44853
_cell_volume       291.04446
_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 0.66515 0.66532 0.66532 1.00000
  Tl2 Tl 0.33485 0.33468 0.33468 1.00000
  Bi1 Bi 0.16591 0.49994 0.83414 1.00000
  Bi2 Bi 0.83409 0.16586 0.50006 1.00000
  Bi3 Bi 0.83409 0.50006 0.16586 1.00000
  Bi4 Bi 0.50000 0.16599 0.83401 1.00000
  Bi5 Bi 0.16591 0.83414 0.49994 1.00000
  Bi6 Bi 0.50000 0.83401 0.16599 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000

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