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TiI4

Alexandria ALEX

Alex-ID: agm080882969 · 空间群: P2_1/m (#11)

基础信息

化学式
TiI4
Alex-ID
agm080882969
元素数
2
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
1,150.29
ų
晶胞参数 a
11.7379
Å
晶胞参数 b
7.8492
Å
晶胞参数 c
12.4853
Å
α 角
90.26
°
β 角
90.25
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
TiI4
Ti
4.00 · 20.0%
I
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7429
eV/atom
校正后总能量
-71.2405
eV
原始总能量
-71.2405
eV

电子结构

间接带隙
1.9708
eV
直接带隙
1.9790
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_1577_spg62

分解产物

TiI4

计算时间

2025-03-31 08:02:38.512186

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: agm080882969).

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 agm080882969
data_agm080882969
_cell_length_a     11.73790
_cell_length_b     7.84925
_cell_length_c     12.48528
_cell_angle_alpha  90.25891
_cell_angle_beta   90.25047
_cell_angle_gamma  89.96440
_cell_volume       1150.29242
_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 0.49922 0.41080 0.46829 1.00000
  Ti2 Ti 0.00080 0.98927 0.53176 1.00000
  Ti3 Ti 0.99951 0.48890 0.96308 1.00000
  Ti4 Ti 0.50047 0.91103 0.03690 1.00000
  I1 I 0.32219 0.00954 0.13640 1.00000
  I2 I 0.82331 0.38715 0.86025 1.00000
  I3 I 0.17822 0.89193 0.63392 1.00000
  I4 I 0.67593 0.50988 0.36730 1.00000
  I5 I 0.82358 0.88939 0.63169 1.00000
  I6 I 0.50188 0.58575 0.02455 1.00000
  I7 I 0.49987 0.08571 0.48058 1.00000
  I8 I 0.17809 0.39039 0.86405 1.00000
  I9 I 0.32134 0.50857 0.36704 1.00000
  I10 I 0.99970 0.31438 0.51968 1.00000
  I11 I 0.99799 0.81418 0.97526 1.00000
  I12 I 0.67704 0.01244 0.13929 1.00000
  I13 I 0.49970 0.54043 0.65656 1.00000
  I14 I 0.00167 0.86001 0.34336 1.00000
  I15 I 0.99861 0.36258 0.15156 1.00000
  I16 I 0.50089 0.03769 0.84850 1.00000
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