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Ti(S3Br)2

Alexandria ALEX

Alex-ID: agm002380909 · 空间群: C2/m (#12)

基础信息

化学式
Ti(S3Br)2
Alex-ID
agm002380909
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
259.19
ų
晶胞参数 a
3.4716
Å
晶胞参数 b
10.7051
Å
晶胞参数 c
8.8962
Å
α 角
53.14
°
β 角
90.05
°
γ 角
80.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(S3Br)2
S
6.00 · 66.7%
Br
2.00 · 22.2%
Ti
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1383
eV/atom
形成能
-0.7819
eV/atom
校正后总能量
-43.0424
eV
原始总能量
-39.0616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1154
eV
费米能级态密度
3.1350
总磁矩
0.0375
μB

其他信息

原型 ID

AB2C6_362_spg12

分解产物

Ti2S9 TiBr4 S8Br

计算时间

2019-07-14 10:21:23

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: agm002380909).

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 agm002380909
data_agm002380909
_cell_length_a     3.47157
_cell_length_b     10.70511
_cell_length_c     8.89623
_cell_angle_alpha  53.13805
_cell_angle_beta   90.05415
_cell_angle_gamma  80.83737
_cell_volume       259.18961
_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 0.19721 0.60090 0.76416 1.00000
  S2 S 0.80279 0.39911 0.23584 1.00000
  S3 S 0.12432 0.74815 0.31517 1.00000
  S4 S 0.89907 0.20457 0.49189 1.00000
  S5 S 0.10093 0.79542 0.50811 1.00000
  S6 S 0.87568 0.25186 0.68484 1.00000
  Br1 Br 0.55871 0.87955 0.90714 1.00000
  Br2 Br 0.44129 0.12045 0.09286 1.00000
  Ti1 Ti 1.00000 0.00000 0.00000 1.00000
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