Ti8Si6O

Alexandria ALEX

Alex-ID: agm072887134 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Ti8Si6O

Alex-ID

agm072887134

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

219.13

Å³

晶胞参数 a

6.2860

晶胞参数 b

6.2860

晶胞参数 c

6.2860

α 角

72.27

β 角

72.27

γ 角

72.27

组成

元素组成（原子分数）

组成信息

化学式

Ti8Si6O

8.00 · 53.3%

6.00 · 40.0%

1.00 · 6.7%

能量与稳定性

凸包上方能量

0.2070

eV/atom

形成能

-0.8889

eV/atom

校正后总能量

-113.9892

原始总能量

-113.2869

电子结构

间接带隙

0.0000

直接带隙

0.0144

费米能级态密度

12.6308

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

TiSi Ti5Si3O

计算时间

2024-10-07 01:05:06.820869

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: agm072887134).

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 agm072887134
data_agm072887134
_cell_length_a     6.28602
_cell_length_b     6.28602
_cell_length_c     6.28602
_cell_angle_alpha  72.27312
_cell_angle_beta   72.27312
_cell_angle_gamma  72.27312
_cell_volume       219.13379
_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 0.71476 0.71476 0.71476 1.00000
  Ti2 Ti 0.28524 0.28524 0.28524 1.00000
  Ti3 Ti 0.14050 0.67258 0.92388 1.00000
  Ti4 Ti 0.67258 0.92388 0.14050 1.00000
  Ti5 Ti 0.92388 0.14050 0.67258 1.00000
  Ti6 Ti 0.85950 0.32742 0.07612 1.00000
  Ti7 Ti 0.32742 0.07612 0.85950 1.00000
  Ti8 Ti 0.07612 0.85950 0.32742 1.00000
  Si1 Si 0.86654 0.53052 0.37051 1.00000
  Si2 Si 0.53052 0.37051 0.86654 1.00000
  Si3 Si 0.37051 0.86654 0.53052 1.00000
  Si4 Si 0.13346 0.46948 0.62949 1.00000
  Si5 Si 0.46948 0.62949 0.13346 1.00000
  Si6 Si 0.62949 0.13346 0.46948 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000

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