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Ti5TlS8

Alexandria ALEX

Alex-ID: agm005286965 · 空间群: C2/m (#12)

基础信息

化学式
Ti5TlS8
Alex-ID
agm005286965
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
264.12
ų
晶胞参数 a
9.0516
Å
晶胞参数 b
9.0516
Å
晶胞参数 c
8.9954
Å
α 角
75.45
°
β 角
75.45
°
γ 角
21.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ti5TlS8
Ti
5.00 · 35.7%
Tl
1.00 · 7.1%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.7027
eV/atom
校正后总能量
-98.6981
eV
原始总能量
-93.3904
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.3122
总磁矩
-0.0002
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Ti2TlS4 Ti3S4

计算时间

2023-05-06 21:25:53.276497

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: agm005286965).

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 agm005286965
data_agm005286965
_cell_length_a     9.05163
_cell_length_b     9.05163
_cell_length_c     8.99538
_cell_angle_alpha  75.45099
_cell_angle_beta   75.45099
_cell_angle_gamma  21.75877
_cell_volume       264.11927
_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
  Ti1 Ti 0.20768 0.20768 0.15019 1.00000
  Ti2 Ti 0.83578 0.83578 0.49430 1.00000
  Ti3 Ti 0.16422 0.16422 0.50570 1.00000
  Ti4 Ti 0.79232 0.79232 0.84981 1.00000
  Ti5 Ti 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07675 0.07675 0.33569 1.00000
  S2 S 0.33856 0.33856 0.99472 1.00000
  S3 S 0.41163 0.41163 0.33034 1.00000
  S4 S 0.74402 0.74402 0.32797 1.00000
  S5 S 0.25598 0.25598 0.67203 1.00000
  S6 S 0.58837 0.58837 0.66966 1.00000
  S7 S 0.66144 0.66144 0.00528 1.00000
  S8 S 0.92325 0.92325 0.66431 1.00000
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