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Tl2SnH6

Alexandria ALEX

Alex-ID: agm005669346 · 空间群: P-3m1 (#164)

基础信息

化学式
Tl2SnH6
Alex-ID
agm005669346
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
124.97
ų
晶胞参数 a
4.4232
Å
晶胞参数 b
5.7207
Å
晶胞参数 c
5.6980
Å
α 角
119.92
°
β 角
89.95
°
γ 角
89.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2SnH6
Tl
2.00 · 22.2%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.3032
eV/atom
形成能
0.2535
eV/atom
校正后总能量
-25.8920
eV
原始总能量
-25.8920
eV

电子结构

间接带隙
0.9505
eV
直接带隙
1.2509
eV
费米能级态密度
-0.0130
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_381_spg164

分解产物

Sn TlH3

计算时间

2023-07-07 09:40:54.508604

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: agm005669346).

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 agm005669346
data_agm005669346
_cell_length_a     4.42320
_cell_length_b     5.72070
_cell_length_c     5.69796
_cell_angle_alpha  119.91676
_cell_angle_beta   89.95185
_cell_angle_gamma  89.94305
_cell_volume       124.96805
_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 0.34435 0.33290 0.66585 1.00000
  Tl2 Tl 0.65555 0.66702 0.33310 1.00000
  Sn1 Sn 0.99993 1.00000 0.99994 1.00000
  H1 H 0.75979 0.15655 0.84107 1.00000
  H2 H 0.76184 0.68471 0.84171 1.00000
  H3 H 0.75811 0.15569 0.31503 1.00000
  H4 H 0.23821 0.31533 0.15882 1.00000
  H5 H 0.24020 0.84365 0.15930 1.00000
  H6 H 0.24200 0.84416 0.68513 1.00000
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