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Tl2SnHgI4

Alexandria ALEX

Alex-ID: agm004771099 · 空间群: C2/m (#12)

基础信息

化学式
Tl2SnHgI4
Alex-ID
agm004771099
元素数
4
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
330.80
ų
晶胞参数 a
4.7313
Å
晶胞参数 b
7.8503
Å
晶胞参数 c
10.2978
Å
α 角
66.07
°
β 角
76.72
°
γ 角
72.46
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2SnHgI4
Tl
2.00 · 25.0%
Sn
1.00 · 12.5%
Hg
1.00 · 12.5%
I
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0306
eV/atom
形成能
-0.4936
eV/atom
校正后总能量
-19.2455
eV
原始总能量
-19.2455
eV

电子结构

间接带隙
1.8424
eV
直接带隙
1.9639
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_430_spg12

分解产物

SnI2 TlI Hg

计算时间

2022-07-20 21:52:39.136795

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: agm004771099).

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 agm004771099
data_agm004771099
_cell_length_a     4.73134
_cell_length_b     7.85026
_cell_length_c     10.29777
_cell_angle_alpha  66.06781
_cell_angle_beta   76.71905
_cell_angle_gamma  72.46135
_cell_volume       330.80259
_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 0.80181 0.69091 0.70547 1.00000
  Tl2 Tl 0.19819 0.30909 0.29453 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  I1 I 0.14821 0.02763 0.67594 1.00000
  I2 I 0.37680 0.31299 0.93342 1.00000
  I3 I 0.85179 0.97237 0.32406 1.00000
  I4 I 0.62320 0.68701 0.06658 1.00000
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