Tl16Sn13

Alexandria ALEX

Alex-ID: agm017516272 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Tl16Sn13

Alex-ID

agm017516272

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

879.54

Å³

晶胞参数 a

10.4458

晶胞参数 b

10.4485

晶胞参数 c

10.4579

α 角

109.49

β 角

109.39

γ 角

109.45

组成

元素组成（原子分数）

组成信息

化学式

Tl16Sn13

16.00 · 55.2%

13.00 · 44.8%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

0.0040

eV/atom

校正后总能量

-89.7821

原始总能量

-89.7821

电子结构

间接带隙

0.0000

直接带隙

0.0371

费米能级态密度

6.1691

总磁矩

0.0000

μB

其他信息

原型 ID

A13B16_5_spg8

分解产物

Tl17Sn12 Sn

计算时间

2025-04-01 21:29:10

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: agm017516272).

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 agm017516272
data_agm017516272
_cell_length_a     10.44584
_cell_length_b     10.44852
_cell_length_c     10.45788
_cell_angle_alpha  109.49012
_cell_angle_beta   109.38986
_cell_angle_gamma  109.45244
_cell_volume       879.53735
_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 0.64084 0.64638 0.64063 1.00000
  Tl2 Tl 0.99923 0.99971 0.99927 1.00000
  Tl3 Tl 0.00032 0.35594 0.00025 1.00000
  Tl4 Tl 0.68298 0.28584 0.68297 1.00000
  Tl5 Tl 0.31765 0.99815 0.59955 1.00000
  Tl6 Tl 0.39879 0.39854 0.71302 1.00000
  Tl7 Tl 0.99877 0.60187 0.31855 1.00000
  Tl8 Tl 0.00137 0.99885 0.35552 1.00000
  Tl9 Tl 0.28729 0.68595 0.68188 1.00000
  Tl10 Tl 0.60190 0.31667 0.99959 1.00000
  Tl11 Tl 0.99961 0.31698 0.60173 1.00000
  Tl12 Tl 0.68157 0.68567 0.28691 1.00000
  Tl13 Tl 0.35489 0.99885 0.00134 1.00000
  Tl14 Tl 0.31860 0.60238 0.99880 1.00000
  Tl15 Tl 0.71256 0.39806 0.39834 1.00000
  Tl16 Tl 0.59938 0.99826 0.31737 1.00000
  Sn1 Sn 0.19345 0.81709 0.19361 1.00000
  Sn2 Sn 0.36255 0.17788 0.36269 1.00000
  Sn3 Sn 0.63363 0.99840 0.81129 1.00000
  Sn4 Sn 0.18131 0.37104 0.36703 1.00000
  Sn5 Sn 0.81923 0.63762 0.00330 1.00000
  Sn6 Sn 0.63748 0.81519 0.99876 1.00000
  Sn7 Sn 0.82210 0.18673 0.18728 1.00000
  Sn8 Sn 0.18743 0.18692 0.82224 1.00000
  Sn9 Sn 0.99880 0.81499 0.63713 1.00000
  Sn10 Sn 0.00311 0.63801 0.81916 1.00000
  Sn11 Sn 0.36650 0.37090 0.18115 1.00000
  Sn12 Sn 0.81107 0.99829 0.63297 1.00000
  Sn13 Sn 0.38758 0.69887 0.38767 1.00000

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