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Ti3I7Br

Alexandria ALEX

Alex-ID: agm005960554 · 空间群: Cm (#8)

基础信息

化学式
Ti3I7Br
Alex-ID
agm005960554
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
387.55
ų
晶胞参数 a
7.7458
Å
晶胞参数 b
7.7476
Å
晶胞参数 c
8.4026
Å
α 角
77.16
°
β 角
62.55
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3I7Br
Ti
3.00 · 27.3%
I
7.00 · 63.6%
Br
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0314
eV/atom
形成能
-0.7877
eV/atom
校正后总能量
-44.8734
eV
原始总能量
-44.8734
eV

电子结构

间接带隙
0.2896
eV
直接带隙
0.4003
eV
费米能级态密度
1.3271
总磁矩
1.9787
μB

其他信息

原型 ID

AB3C7_23_spg8

分解产物

TiI3 Ti TiBr2

计算时间

2023-08-12 22:34:17.592704

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: agm005960554).

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 agm005960554
data_agm005960554
_cell_length_a     7.74577
_cell_length_b     7.74763
_cell_length_c     8.40258
_cell_angle_alpha  77.16099
_cell_angle_beta   62.55377
_cell_angle_gamma  60.00794
_cell_volume       387.54932
_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 0.04130 0.30568 0.61173 1.00000
  Ti2 Ti 0.62033 0.72673 0.61151 1.00000
  Ti3 Ti 0.04142 0.72673 0.61151 1.00000
  I1 I 0.33576 0.91732 0.41115 1.00000
  I2 I 0.29765 0.58810 0.81660 1.00000
  I3 I 0.85713 0.91383 0.37190 1.00000
  I4 I 0.29770 0.08941 0.81667 1.00000
  I5 I 0.79622 0.08941 0.81667 1.00000
  I6 I 0.35305 0.41799 0.37208 1.00000
  I7 I 0.85688 0.41799 0.37208 1.00000
  Br1 Br 0.77688 0.58936 0.85688 1.00000
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