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TlSeS4

Alexandria ALEX

Alex-ID: agm005752233 · 空间群: P-1 (#2)

基础信息

化学式
TlSeS4
Alex-ID
agm005752233
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
370.35
ų
晶胞参数 a
10.8930
Å
晶胞参数 b
12.5730
Å
晶胞参数 c
10.0799
Å
α 角
40.75
°
β 角
135.55
°
γ 角
155.63
°

组成

元素组成(原子分数)
组成信息
化学式
TlSeS4
Tl
2.00 · 16.7%
Se
2.00 · 16.7%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1105
eV/atom
形成能
-0.4089
eV/atom
校正后总能量
-49.6399
eV
原始总能量
-44.3322
eV

电子结构

间接带隙
0.0382
eV
直接带隙
0.1068
eV
费米能级态密度
2.4740
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3626_spg2

分解产物

Tl2S5 Tl2Se5 SeS7

计算时间

2023-07-31 17:13:45.217435

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: agm005752233).

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 agm005752233
data_agm005752233
_cell_length_a     10.89297
_cell_length_b     12.57305
_cell_length_c     10.07987
_cell_angle_alpha  40.74925
_cell_angle_beta   135.54770
_cell_angle_gamma  155.63270
_cell_volume       370.34509
_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 0.04485 0.64688 0.18107 1.00000
  Tl2 Tl 0.95515 0.35312 0.81893 1.00000
  Se1 Se 0.07802 0.05054 0.33900 1.00000
  Se2 Se 0.92198 0.94946 0.66100 1.00000
  S1 S 0.43956 0.38098 0.68243 1.00000
  S2 S 0.36759 0.11597 0.19790 1.00000
  S3 S 0.71477 0.99935 0.56514 1.00000
  S4 S 0.35296 0.67351 0.10819 1.00000
  S5 S 0.64704 0.32649 0.89181 1.00000
  S6 S 0.28523 0.00065 0.43486 1.00000
  S7 S 0.63241 0.88403 0.80210 1.00000
  S8 S 0.56044 0.61902 0.31757 1.00000
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