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Tl4Ga2Sn

Alexandria ALEX

Alex-ID: agm096503285 · 空间群: P1 (#1)

基础信息

化学式
Tl4Ga2Sn
Alex-ID
agm096503285
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
195.50
ų
晶胞参数 a
6.3426
Å
晶胞参数 b
4.4252
Å
晶胞参数 c
7.6079
Å
α 角
89.71
°
β 角
81.45
°
γ 角
68.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4Ga2Sn
Tl
4.00 · 57.1%
Ga
2.00 · 28.6%
Sn
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0597
eV/atom
形成能
0.0589
eV/atom
校正后总能量
-19.1145
eV
原始总能量
-19.1145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1142
eV
费米能级态密度
3.4256
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_671_spg1

分解产物

Tl Ga Tl17Sn12

计算时间

2025-04-10 19:13:58

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: agm096503285).

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 agm096503285
data_agm096503285
_cell_length_a     6.34264
_cell_length_b     4.42521
_cell_length_c     7.60793
_cell_angle_alpha  89.70586
_cell_angle_beta   81.45128
_cell_angle_gamma  68.00440
_cell_volume       195.49559
_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 0.61227 0.29779 0.86772 1.00000
  Tl2 Tl 0.75709 0.22781 0.35776 1.00000
  Tl3 Tl 0.09950 0.55978 0.56886 1.00000
  Tl4 Tl 0.36241 0.92730 0.21048 1.00000
  Ga1 Ga 0.16975 0.01872 0.85052 1.00000
  Ga2 Ga 0.52543 0.84821 0.59468 1.00000
  Sn1 Sn 0.97356 0.62039 0.04998 1.00000
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