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TiHS2

Alexandria ALEX

Alex-ID: agm003623980 · 空间群: P2_1/m (#11)

基础信息

化学式
TiHS2
Alex-ID
agm003623980
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
138.80
ų
晶胞参数 a
3.4635
Å
晶胞参数 b
6.2587
Å
晶胞参数 c
6.6247
Å
α 角
104.84
°
β 角
90.77
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
TiHS2
Ti
2.00 · 25.0%
H
2.00 · 25.0%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-1.2653
eV/atom
校正后总能量
-48.9019
eV
原始总能量
-46.2480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0199
eV
费米能级态密度
3.7707
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_375_spg11

分解产物

Ti(HS)2 TiS2

计算时间

2022-04-14 13:34:30.784485

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: agm003623980).

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 agm003623980
data_agm003623980
_cell_length_a     3.46350
_cell_length_b     6.25869
_cell_length_c     6.62471
_cell_angle_alpha  104.84150
_cell_angle_beta   90.76735
_cell_angle_gamma  89.96293
_cell_volume       138.79945
_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 0.60498 0.87462 0.58331 1.00000
  Ti2 Ti 0.10477 0.46295 0.55843 1.00000
  H1 H 0.09725 0.94704 0.17463 1.00000
  H2 H 0.61293 0.39034 0.96715 1.00000
  S1 S 0.11101 0.81062 0.81072 1.00000
  S2 S 0.09954 0.03826 0.38657 1.00000
  S3 S 0.59883 0.52686 0.33102 1.00000
  S4 S 0.61036 0.29916 0.75517 1.00000
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