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Ti2I3Br

Alexandria ALEX

Alex-ID: agm005691487 · 空间群: C2/m (#12)

基础信息

化学式
Ti2I3Br
Alex-ID
agm005691487
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
380.82
ų
晶胞参数 a
3.6781
Å
晶胞参数 b
8.9534
Å
晶胞参数 c
12.3324
Å
α 角
74.35
°
β 角
81.42
°
γ 角
78.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2I3Br
Ti
4.00 · 33.3%
I
6.00 · 50.0%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-0.7921
eV/atom
校正后总能量
-53.7309
eV
原始总能量
-53.7309
eV

电子结构

间接带隙
0.0467
eV
直接带隙
0.0646
eV
费米能级态密度
5.1244
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1487_spg12

分解产物

TiI3 Ti TiBr2

计算时间

2023-08-25 07:01:14.273702

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: agm005691487).

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 agm005691487
data_agm005691487
_cell_length_a     3.67807
_cell_length_b     8.95337
_cell_length_c     12.33238
_cell_angle_alpha  74.34618
_cell_angle_beta   81.42393
_cell_angle_gamma  78.14701
_cell_volume       380.82116
_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 0.24678 0.66340 0.84305 1.00000
  Ti2 Ti 0.75322 0.33660 0.15695 1.00000
  Ti3 Ti 0.74212 0.85204 0.66371 1.00000
  Ti4 Ti 0.25788 0.14796 0.33629 1.00000
  I1 I 0.11357 0.98803 0.78482 1.00000
  I2 I 0.88643 0.01197 0.21518 1.00000
  I3 I 0.34941 0.31946 0.98172 1.00000
  I4 I 0.65059 0.68054 0.01828 1.00000
  I5 I 0.65357 0.18517 0.50768 1.00000
  I6 I 0.34643 0.81483 0.49232 1.00000
  Br1 Br 0.86107 0.54845 0.72941 1.00000
  Br2 Br 0.13893 0.45155 0.27059 1.00000
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