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Tl3(Se2S)2

Alexandria ALEX

Alex-ID: agm005666272 · 空间群: C2/c (#15)

基础信息

化学式
Tl3(Se2S)2
Alex-ID
agm005666272
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
582.68
ų
晶胞参数 a
6.9714
Å
晶胞参数 b
9.1776
Å
晶胞参数 c
9.1777
Å
α 角
89.57
°
β 角
95.03
°
γ 角
95.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3(Se2S)2
Tl
6.00 · 33.3%
Se
8.00 · 44.4%
S
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0570
eV/atom
形成能
-0.2730
eV/atom
校正后总能量
-63.5471
eV
原始总能量
-60.8933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0465
eV
费米能级态密度
6.6240
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_223_spg15

分解产物

Tl2S5 Tl2Se5 Tl2Se

计算时间

2023-06-29 01:39:25.915127

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: agm005666272).

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 agm005666272
data_agm005666272
_cell_length_a     6.97140
_cell_length_b     9.17762
_cell_length_c     9.17766
_cell_angle_alpha  89.56585
_cell_angle_beta   95.03227
_cell_angle_gamma  95.03253
_cell_volume       582.67626
_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 0.82776 0.95449 0.75478 1.00000
  Tl2 Tl 0.67224 0.24523 0.04551 1.00000
  Tl3 Tl 0.17224 0.04551 0.24522 1.00000
  Tl4 Tl 0.32776 0.75477 0.95449 1.00000
  Tl5 Tl 0.25000 0.37639 0.62361 1.00000
  Tl6 Tl 0.75000 0.62361 0.37639 1.00000
  Se1 Se 0.36811 0.05880 0.75846 1.00000
  Se2 Se 0.13189 0.24154 0.94120 1.00000
  Se3 Se 0.63189 0.94120 0.24154 1.00000
  Se4 Se 0.86811 0.75846 0.05880 1.00000
  Se5 Se 0.09638 0.73089 0.63560 1.00000
  Se6 Se 0.40362 0.36440 0.26911 1.00000
  Se7 Se 0.90362 0.26911 0.36440 1.00000
  Se8 Se 0.59638 0.63560 0.73089 1.00000
  S1 S 0.31497 0.90451 0.56836 1.00000
  S2 S 0.18504 0.43164 0.09549 1.00000
  S3 S 0.68503 0.09549 0.43164 1.00000
  S4 S 0.81496 0.56836 0.90451 1.00000
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