Tl3In2Pb5

Alexandria ALEX

Alex-ID: agm005604477 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tl3In2Pb5

Alex-ID

agm005604477

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

615.37

Å³

晶胞参数 a

9.4241

晶胞参数 b

12.0901

晶胞参数 c

8.6156

α 角

116.83

β 角

128.64

γ 角

91.31

组成

元素组成（原子分数）

组成信息

化学式

Tl3In2Pb5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0297

eV/atom

形成能

0.0157

eV/atom

校正后总能量

-62.0449

原始总能量

-62.0449

电子结构

间接带隙

0.0000

直接带隙

0.0297

费米能级态密度

10.1390

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_272_spg2

分解产物

Tl2Pb7 In TlPb

计算时间

2023-06-27 02:31:06.224886

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: agm005604477).

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 agm005604477
data_agm005604477
_cell_length_a     9.42408
_cell_length_b     12.09009
_cell_length_c     8.61563
_cell_angle_alpha  116.83024
_cell_angle_beta   128.63929
_cell_angle_gamma  91.31034
_cell_volume       615.37445
_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 0.24945 0.12150 0.75388 1.00000
  Tl2 Tl 0.75055 0.87850 0.24612 1.00000
  Tl3 Tl 0.74997 0.37517 0.25225 1.00000
  Tl4 Tl 0.25003 0.62483 0.74775 1.00000
  Tl5 Tl 0.15554 0.77769 0.45575 1.00000
  Tl6 Tl 0.84446 0.22231 0.54425 1.00000
  In1 In 0.94934 0.07377 0.85271 1.00000
  In2 In 0.05066 0.92623 0.14729 1.00000
  In3 In 0.65274 0.02137 0.94588 1.00000
  In4 In 0.34726 0.97863 0.05412 1.00000
  Pb1 Pb 0.34745 0.47547 0.04909 1.00000
  Pb2 Pb 0.65255 0.52453 0.95091 1.00000
  Pb3 Pb 0.85092 0.73232 0.55711 1.00000
  Pb4 Pb 0.44679 0.32415 0.35212 1.00000
  Pb5 Pb 0.14908 0.26768 0.44289 1.00000
  Pb6 Pb 0.55321 0.67585 0.64788 1.00000
  Pb7 Pb 0.95228 0.58082 0.85587 1.00000
  Pb8 Pb 0.04772 0.41918 0.14413 1.00000
  Pb9 Pb 0.54763 0.17077 0.64973 1.00000
  Pb10 Pb 0.45237 0.82923 0.35027 1.00000

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