Ti9In3O2

Alexandria ALEX

Alex-ID: agm005608787 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ti9In3O2

Alex-ID

agm005608787

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

221.02

Å³

晶胞参数 a

5.9162

晶胞参数 b

5.9162

晶胞参数 c

7.2914

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ti9In3O2

9.00 · 64.3%

3.00 · 21.4%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0244

eV/atom

形成能

-0.9525

eV/atom

校正后总能量

-102.6146

原始总能量

-101.2101

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.4160

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_5_spg164

分解产物

Ti2In5 Ti2O Ti6In2O

计算时间

2023-06-14 08:50:45.604025

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: agm005608787).

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 agm005608787
data_agm005608787
_cell_length_a     5.91620
_cell_length_b     5.91620
_cell_length_c     7.29143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.01840
_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 0.16043 0.83957 0.65857 1.00000
  Ti2 Ti 0.16043 0.32087 0.65857 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.83957 0.67913 0.34143 1.00000
  Ti5 Ti 0.32087 0.16043 0.34143 1.00000
  Ti6 Ti 0.67913 0.83957 0.65857 1.00000
  Ti7 Ti 0.83957 0.16043 0.34143 1.00000
  Ti8 Ti 0.00000 0.50000 0.00000 1.00000
  Ti9 Ti 0.50000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.66611 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.33333 0.66667 0.33389 1.00000
  O1 O 0.66667 0.33333 0.17000 1.00000
  O2 O 0.33333 0.66667 0.83000 1.00000

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