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Tl2Bi4Pb5

Alexandria ALEX

Alex-ID: agm003360367 · 空间群: C2/m (#12)

基础信息

化学式
Tl2Bi4Pb5
Alex-ID
agm003360367
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
371.79
ų
晶胞参数 a
7.0147
Å
晶胞参数 b
7.2773
Å
晶胞参数 c
9.0464
Å
α 角
75.45
°
β 角
67.19
°
γ 角
61.19
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Bi4Pb5
Tl
2.00 · 18.2%
Bi
4.00 · 36.4%
Pb
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0822
eV/atom
形成能
0.0642
eV/atom
校正后总能量
-38.0919
eV
原始总能量
-38.0919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0398
eV
费米能级态密度
4.8683
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_149_spg12

分解产物

Tl3(Bi2Pb)2 Pb Bi

计算时间

2022-02-05 18:22:10.624693

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: agm003360367).

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 agm003360367
data_agm003360367
_cell_length_a     7.01469
_cell_length_b     7.27732
_cell_length_c     9.04636
_cell_angle_alpha  75.45382
_cell_angle_beta   67.18807
_cell_angle_gamma  61.18679
_cell_volume       371.79389
_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 0.29190 0.64303 0.77317 1.00000
  Tl2 Tl 0.70810 0.35697 0.22683 1.00000
  Bi1 Bi 0.27450 0.98746 0.46353 1.00000
  Bi2 Bi 0.72550 0.01254 0.53647 1.00000
  Bi3 Bi 0.72672 0.67915 0.86740 1.00000
  Bi4 Bi 0.27328 0.32085 0.13260 1.00000
  Pb1 Pb 0.22590 0.18150 0.83114 1.00000
  Pb2 Pb 0.77410 0.81850 0.16886 1.00000
  Pb3 Pb 0.00000 0.50000 0.50000 1.00000
  Pb4 Pb 0.76145 0.18150 0.83114 1.00000
  Pb5 Pb 0.23855 0.81850 0.16886 1.00000
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