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Tl2H3Se

Alexandria ALEX

Alex-ID: agm005696936 · 空间群: C2/c (#15)

基础信息

化学式
Tl2H3Se
Alex-ID
agm005696936
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
262.37
ų
晶胞参数 a
3.8302
Å
晶胞参数 b
3.8302
Å
晶胞参数 c
21.3452
Å
α 角
100.23
°
β 角
100.23
°
γ 角
58.85
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2H3Se
Tl
4.00 · 33.3%
H
6.00 · 50.0%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1647
eV/atom
形成能
-0.0504
eV/atom
校正后总能量
-36.4890
eV
原始总能量
-36.4890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0341
eV
费米能级态密度
2.1619
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1882_spg15

分解产物

Tl3H8Se Tl2H2Se TlH3Se

计算时间

2023-07-10 00:35:46.639910

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: agm005696936).

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 agm005696936
data_agm005696936
_cell_length_a     3.83019
_cell_length_b     3.83018
_cell_length_c     21.34515
_cell_angle_alpha  100.23223
_cell_angle_beta   100.23211
_cell_angle_gamma  58.85300
_cell_volume       262.36588
_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 0.86793 0.42546 0.13239 1.00000
  Tl2 Tl 0.57454 0.13207 0.36761 1.00000
  Tl3 Tl 0.13207 0.57454 0.86761 1.00000
  Tl4 Tl 0.42546 0.86793 0.63239 1.00000
  H1 H 0.03289 0.48711 0.51769 1.00000
  H2 H 0.51289 0.96711 0.98231 1.00000
  H3 H 0.96711 0.51289 0.48231 1.00000
  H4 H 0.48711 0.03289 0.01769 1.00000
  H5 H 0.52962 0.47038 0.25000 1.00000
  H6 H 0.47038 0.52962 0.75000 1.00000
  Se1 Se 0.13282 0.86718 0.25000 1.00000
  Se2 Se 0.86718 0.13282 0.75000 1.00000
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