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Ti3InO

Alexandria ALEX

Alex-ID: agm003131663 · 空间群: C2/m (#12)

基础信息

化学式
Ti3InO
Alex-ID
agm003131663
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
163.31
ų
晶胞参数 a
22.3984
Å
晶胞参数 b
8.7647
Å
晶胞参数 c
8.7647
Å
α 角
160.31
°
β 角
160.97
°
γ 角
19.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3InO
Ti
6.00 · 60.0%
O
2.00 · 20.0%
In
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1962
eV/atom
形成能
-1.0946
eV/atom
校正后总能量
-73.7708
eV
原始总能量
-72.3662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
5.3090
总磁矩
0.7743
μB

其他信息

原型 ID

ABC3_3694_spg12

分解产物

Ti2In5 Ti2O Ti6In2O

计算时间

2016-02-27 06:26:23

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: agm003131663).

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 agm003131663
data_agm003131663
_cell_length_a     22.39836
_cell_length_b     8.76467
_cell_length_c     8.76467
_cell_angle_alpha  160.31149
_cell_angle_beta   160.97343
_cell_angle_gamma  19.02657
_cell_volume       163.31402
_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 0.65688 0.42321 0.57679 1.00000
  Ti2 Ti 0.34312 0.57679 0.42321 1.00000
  Ti3 Ti 0.02244 0.39755 0.60245 1.00000
  Ti4 Ti 0.97756 0.60245 0.39755 1.00000
  Ti5 Ti 0.68841 0.55542 0.44458 1.00000
  Ti6 Ti 0.31159 0.44458 0.55542 1.00000
  O1 O 0.64244 0.02639 0.97361 1.00000
  O2 O 0.35756 0.97361 0.02639 1.00000
  In1 In 0.79508 0.06556 0.93444 1.00000
  In2 In 0.20492 0.93444 0.06556 1.00000
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