导航

HEAS Data Platform · 材料科学计算数据库

Ti(I3Br4)2

Alexandria ALEX

Alex-ID: agm072855686 · 空间群: P-1 (#2)

基础信息

化学式
Ti(I3Br4)2
Alex-ID
agm072855686
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
734.82
ų
晶胞参数 a
6.9541
Å
晶胞参数 b
8.6181
Å
晶胞参数 c
13.5612
Å
α 角
66.00
°
β 角
87.96
°
γ 角
96.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(I3Br4)2
Ti
1.00 · 6.7%
I
6.00 · 40.0%
Br
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0994
eV/atom
形成能
-0.3280
eV/atom
校正后总能量
-35.4987
eV
原始总能量
-35.4987
eV

电子结构

间接带隙
0.9991
eV
直接带隙
1.0305
eV
费米能级态密度
-0.0649
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_767_spg2

分解产物

I2Br IBr TiBr4

计算时间

2024-10-08 17:06:01.871988

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: agm072855686).

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 agm072855686
data_agm072855686
_cell_length_a     6.95411
_cell_length_b     8.61809
_cell_length_c     13.56122
_cell_angle_alpha  65.99678
_cell_angle_beta   87.95878
_cell_angle_gamma  96.43735
_cell_volume       734.81504
_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 0.00000 0.00000 0.00000 1.00000
  I1 I 0.81841 0.68953 0.99660 1.00000
  I2 I 0.33753 0.27117 0.20083 1.00000
  I3 I 0.49658 0.71214 0.59711 1.00000
  I4 I 0.18159 0.31047 0.00340 1.00000
  I5 I 0.66247 0.72883 0.79917 1.00000
  I6 I 0.50342 0.28786 0.40289 1.00000
  Br1 Br 0.78465 0.17752 0.88237 1.00000
  Br2 Br 0.21535 0.82248 0.11763 1.00000
  Br3 Br 0.22626 0.04636 0.83483 1.00000
  Br4 Br 0.66373 0.60999 0.29494 1.00000
  Br5 Br 0.13663 0.91973 0.53014 1.00000
  Br6 Br 0.77374 0.95364 0.16517 1.00000
  Br7 Br 0.33627 0.39001 0.70506 1.00000
  Br8 Br 0.86337 0.08027 0.46986 1.00000
获取直接链接