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Ti5S

Alexandria ALEX

Alex-ID: agm001192571 · 空间群: Cmmm (#65)

基础信息

化学式
Ti5S
Alex-ID
agm001192571
元素数
2
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
96.33
ų
晶胞参数 a
3.2509
Å
晶胞参数 b
4.5000
Å
晶胞参数 c
6.9584
Å
α 角
108.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti5S
S
1.00 · 16.7%
Ti
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.3041
eV/atom
形成能
-0.3588
eV/atom
校正后总能量
-45.7548
eV
原始总能量
-45.0914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
9.0788
总磁矩
0.0953
μB

其他信息

原型 ID

AB5_62_spg65

分解产物

Ti3S Ti

计算时间

2021-05-16 18:05:37

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: agm001192571).

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 agm001192571
data_agm001192571
_cell_length_a     3.25091
_cell_length_b     4.49999
_cell_length_c     6.95836
_cell_angle_alpha  108.86570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.32574
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.84984 0.69967 1.00000
  Ti2 Ti 0.00000 0.67689 0.35378 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.32311 0.64622 1.00000
  Ti5 Ti 0.50000 0.15016 0.30033 1.00000
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