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Tl2SnHgS4

Alexandria ALEX

Alex-ID: agm002182811 · 空间群: I-42m (#121)

基础信息

化学式
Tl2SnHgS4
Alex-ID
agm002182811
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
217.11
ų
晶胞参数 a
6.5894
Å
晶胞参数 b
6.5894
Å
晶胞参数 c
6.5895
Å
α 角
105.70
°
β 角
105.70
°
γ 角
117.31
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2SnHgS4
S
4.00 · 50.0%
Tl
2.00 · 25.0%
Hg
1.00 · 12.5%
Sn
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-0.6413
eV/atom
校正后总能量
-30.7365
eV
原始总能量
-28.0827
eV

电子结构

间接带隙
1.2390
eV
直接带隙
1.3304
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_11_spg121

分解产物

SnS2 Tl4SnS4 HgS

计算时间

2018-06-01 06:04:24

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: agm002182811).

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 agm002182811
data_agm002182811
_cell_length_a     6.58944
_cell_length_b     6.58943
_cell_length_c     6.58951
_cell_angle_alpha  105.70447
_cell_angle_beta   105.70453
_cell_angle_gamma  117.30613
_cell_volume       217.11322
_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
  S1 S 0.60644 0.93946 0.99999 1.00000
  S2 S 0.39358 0.39358 0.33303 1.00000
  S3 S 0.06049 0.06049 0.66696 1.00000
  S4 S 0.93946 0.60644 0.99999 1.00000
  Tl1 Tl 0.00002 0.50001 0.50001 1.00000
  Tl2 Tl 0.50001 0.00002 0.50001 1.00000
  Hg1 Hg 0.50000 0.50000 0.00002 1.00000
  Sn1 Sn 0.99999 0.99999 0.99999 1.00000
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