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Ti4ZnS8

Alexandria ALEX

Alex-ID: agm005269484 · 空间群: R-3m (#166)

基础信息

化学式
Ti4ZnS8
Alex-ID
agm005269484
元素数
3
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
243.64
ų
晶胞参数 a
6.9889
Å
晶胞参数 b
6.9889
Å
晶胞参数 c
6.9889
Å
α 角
60.41
°
β 角
60.41
°
γ 角
60.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4ZnS8
Ti
4.00 · 30.8%
Zn
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0889
eV/atom
形成能
-1.5852
eV/atom
校正后总能量
-86.4856
eV
原始总能量
-81.1779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
7.2639
总磁矩
-0.0005
μB

其他信息

原型 ID

AB4C8_0_spg166

分解产物

TiS2 Ti7S12 ZnS

计算时间

2023-05-06 14:27:51.876608

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: agm005269484).

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 agm005269484
data_agm005269484
_cell_length_a     6.98886
_cell_length_b     6.98886
_cell_length_c     6.98886
_cell_angle_alpha  60.41415
_cell_angle_beta   60.41415
_cell_angle_gamma  60.41415
_cell_volume       243.64246
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25662 0.74789 0.74789 1.00000
  S2 S 0.74789 0.74789 0.25662 1.00000
  S3 S 0.74789 0.25662 0.74789 1.00000
  S4 S 0.74639 0.74639 0.74639 1.00000
  S5 S 0.25361 0.25361 0.25361 1.00000
  S6 S 0.25211 0.25211 0.74338 1.00000
  S7 S 0.25211 0.74338 0.25211 1.00000
  S8 S 0.74338 0.25211 0.25211 1.00000
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