TiI4

Alexandria ALEX

Alex-ID: agm080750592 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiI4

Alex-ID

agm080750592

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,218.69

Å³

晶胞参数 a

11.3313

晶胞参数 b

9.5411

晶胞参数 c

11.3052

α 角

90.52

β 角

85.88

γ 角

91.40

组成

元素组成（原子分数）

组成信息

化学式

TiI4

4.00 · 20.0%

16.00 · 80.0%

能量与稳定性

凸包上方能量

0.0034

eV/atom

形成能

-0.7395

eV/atom

校正后总能量

-71.1718

原始总能量

-71.1718

电子结构

间接带隙

1.9364

直接带隙

1.9381

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4_355_spg14

分解产物

TiI4

计算时间

2025-02-27 04:06:53

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: agm080750592).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080750592
data_agm080750592
_cell_length_a     11.33128
_cell_length_b     9.54106
_cell_length_c     11.30521
_cell_angle_alpha  90.51602
_cell_angle_beta   85.88332
_cell_angle_gamma  91.39602
_cell_volume       1218.68651
_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 0.28793 0.42272 0.49616 1.00000
  Ti2 Ti 0.77913 0.17496 0.50287 1.00000
  Ti3 Ti 0.21512 0.67783 0.99791 1.00000
  Ti4 Ti 0.71804 0.92372 0.00316 1.00000
  I1 I 0.46476 0.58114 0.54038 1.00000
  I2 I 0.94926 0.00886 0.45183 1.00000
  I3 I 0.03348 0.51905 0.04602 1.00000
  I4 I 0.54814 0.08552 0.96620 1.00000
  I5 I 0.33736 0.28057 0.30720 1.00000
  I6 I 0.82158 0.31976 0.68706 1.00000
  I7 I 0.18631 0.81924 0.81160 1.00000
  I8 I 0.66585 0.78184 0.19106 1.00000
  I9 I 0.24271 0.84587 0.17192 1.00000
  I10 I 0.39870 0.52878 0.96227 1.00000
  I11 I 0.58662 0.03293 0.54333 1.00000
  I12 I 0.75859 0.33943 0.32844 1.00000
  I13 I 0.75324 0.75756 0.82615 1.00000
  I14 I 0.10800 0.57276 0.46872 1.00000
  I15 I 0.90647 0.07095 0.02791 1.00000
  I16 I 0.23873 0.25651 0.66982 1.00000

获取直接链接