Li3Tl3PbI8

Alexandria ALEX

Alex-ID: agm004701656 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Li3Tl3PbI8

Alex-ID

agm004701656

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

568.77

Å³

晶胞参数 a

9.0512

晶胞参数 b

9.0571

晶胞参数 c

9.5643

α 角

118.25

β 角

90.00

γ 角

119.98

组成

元素组成（原子分数）

组成信息

化学式

Li3Tl3PbI8

3.00 · 20.0%

1.00 · 6.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0334

eV/atom

形成能

-0.8502

eV/atom

校正后总能量

-41.7027

原始总能量

-41.7027

电子结构

间接带隙

2.1593

直接带隙

2.6844

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Tl6PbI8 LiI PbI2

计算时间

2023-02-08 17:32:57.199575

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: agm004701656).

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 agm004701656
data_agm004701656
_cell_length_a     9.05124
_cell_length_b     9.05711
_cell_length_c     9.56427
_cell_angle_alpha  118.24889
_cell_angle_beta   90.00373
_cell_angle_gamma  119.98202
_cell_volume       568.76858
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26461 0.52920 0.29427 1.00000
  I2 I 0.73539 0.47080 0.70573 1.00000
  I3 I 0.75247 0.50493 0.28496 1.00000
  I4 I 0.24753 0.49507 0.71504 1.00000
  I5 I 0.75214 0.03214 0.28471 1.00000
  I6 I 0.24786 0.96786 0.71529 1.00000
  I7 I 0.28002 0.03215 0.28472 1.00000
  I8 I 0.71998 0.96785 0.71528 1.00000

获取直接链接