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SrTl6Sn23

Alexandria ALEX

Alex-ID: agm006092003 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
SrTl6Sn23
Alex-ID
agm006092003
元素数
3
位点数
30
空间群
R-3m (#166)
晶系
trigonal
体积
889.85
ų
晶胞参数 a
11.3000
Å
晶胞参数 b
10.3519
Å
晶胞参数 c
10.3517
Å
α 角
59.99
°
β 角
62.73
°
γ 角
62.74
°

组成

元素组成（原子分数）
组成信息
化学式
SrTl6Sn23
Sr
1.00 · 3.3%
Tl
6.00 · 20.0%
Sn
23.00 · 76.7%

能量与稳定性

凸包上方能量
0.1022
eV/atom
形成能
0.0473
eV/atom
校正后总能量
-106.5331
eV
原始总能量
-106.5331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
18.2820
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C23_3_spg139

分解产物

Tl17Sn12 SrSn3 Sn

计算时间

2023-08-07 18:26:15.455901

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: agm006092003).

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 agm006092003
data_agm006092003
_cell_length_a     11.30000
_cell_length_b     10.35191
_cell_length_c     10.35168
_cell_angle_alpha  59.98623
_cell_angle_beta   62.72900
_cell_angle_gamma  62.74153
_cell_volume       889.84691
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.71212 0.74324 0.27271 1.00000
  Tl2 Tl 0.28788 0.25676 0.72729 1.00000
  Tl3 Tl 0.71178 0.27244 0.27240 1.00000
  Tl4 Tl 0.28822 0.72756 0.72760 1.00000
  Tl5 Tl 0.71206 0.27276 0.74326 1.00000
  Tl6 Tl 0.28794 0.72724 0.25674 1.00000
  Sn1 Sn 0.65402 0.11531 0.11526 1.00000
  Sn2 Sn 0.34598 0.88469 0.88474 1.00000
  Sn3 Sn 0.12327 0.12249 0.63141 1.00000
  Sn4 Sn 0.12353 0.12256 0.12261 1.00000
  Sn5 Sn 0.87673 0.87751 0.36859 1.00000
  Sn6 Sn 0.87647 0.87744 0.87739 1.00000
  Sn7 Sn 0.12329 0.63137 0.12252 1.00000
  Sn8 Sn 0.87671 0.36863 0.87748 1.00000
  Sn9 Sn 0.50000 0.50000 0.00000 1.00000
  Sn10 Sn 0.00000 0.00000 0.50000 1.00000
  Sn11 Sn 0.50000 0.00000 0.00000 1.00000
  Sn12 Sn 0.00000 0.50000 0.50000 1.00000
  Sn13 Sn 0.50000 0.00000 0.50000 1.00000
  Sn14 Sn 0.00000 0.50000 0.00000 1.00000
  Sn15 Sn 0.89825 0.36720 0.36716 1.00000
  Sn16 Sn 0.10175 0.63280 0.63284 1.00000
  Sn17 Sn 0.32479 0.33582 0.00329 1.00000
  Sn18 Sn 0.32451 0.33543 0.33540 1.00000
  Sn19 Sn 0.67521 0.66418 0.99671 1.00000
  Sn20 Sn 0.67549 0.66457 0.66460 1.00000
  Sn21 Sn 0.32480 0.00329 0.33580 1.00000
  Sn22 Sn 0.67520 0.99671 0.66420 1.00000
  Sn23 Sn 0.00000 0.00000 0.00000 1.00000
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