Li5(TlPb2)2

Alexandria ALEX

Alex-ID: agm005680751 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Li5(TlPb2)2

Alex-ID

agm005680751

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

515.64

Å³

晶胞参数 a

3.5407

晶胞参数 b

7.9190

晶胞参数 c

18.3902

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li5(TlPb2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0458

eV/atom

形成能

-0.1908

eV/atom

校正后总能量

-62.4672

原始总能量

-62.4672

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.6172

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_112_spg55

分解产物

Li3TlPb2 Li6TlPb5 TlPb

计算时间

2023-06-22 02:32:20.852689

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: agm005680751).

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 agm005680751
data_agm005680751
_cell_length_a     3.54070
_cell_length_b     7.91903
_cell_length_c     18.39021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.64158
_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
  Li1 Li 0.00000 0.10989 0.57656 1.00000
  Li2 Li 0.00000 0.89011 0.42344 1.00000
  Li3 Li 0.00000 0.39011 0.07656 1.00000
  Li4 Li 0.00000 0.60989 0.92344 1.00000
  Li5 Li 0.00000 0.20902 0.80943 1.00000
  Li6 Li 0.00000 0.79098 0.19057 1.00000
  Li7 Li 0.00000 0.29098 0.30943 1.00000
  Li8 Li 0.00000 0.70902 0.69057 1.00000
  Li9 Li 0.00000 0.00000 0.00000 1.00000
  Li10 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.02450 0.70219 1.00000
  Tl2 Tl 0.50000 0.97550 0.29781 1.00000
  Tl3 Tl 0.50000 0.47550 0.20219 1.00000
  Tl4 Tl 0.50000 0.52450 0.79781 1.00000
  Pb1 Pb 0.50000 0.29229 0.94763 1.00000
  Pb2 Pb 0.50000 0.70771 0.05237 1.00000
  Pb3 Pb 0.50000 0.20771 0.44763 1.00000
  Pb4 Pb 0.50000 0.79229 0.55237 1.00000
  Pb5 Pb 0.50000 0.40638 0.63171 1.00000
  Pb6 Pb 0.50000 0.59362 0.36829 1.00000
  Pb7 Pb 0.50000 0.09362 0.13171 1.00000
  Pb8 Pb 0.50000 0.90638 0.86829 1.00000

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