UTi2O6

Alexandria ALEX

Alex-ID: agm005648103 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

UTi2O6

Alex-ID

agm005648103

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

219.76

Å³

晶胞参数 a

4.8095

晶胞参数 b

4.8095

晶胞参数 c

9.5003

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

UTi2O6

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0733

eV/atom

形成能

-3.5135

eV/atom

校正后总能量

-176.8974

原始总能量

-168.4699

电子结构

间接带隙

0.0000

直接带隙

0.0166

费米能级态密度

12.4640

总磁矩

4.0352

μB

其他信息

原型 ID

AB2C6_458_spg136

分解产物

TiO2 UO2

计算时间

2023-07-09 02:35:48.830722

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: agm005648103).

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 agm005648103
data_agm005648103
_cell_length_a     4.80954
_cell_length_b     4.80954
_cell_length_c     9.50027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.75697
_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
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.33245 1.00000
  Ti2 Ti 0.50000 0.50000 0.66755 1.00000
  Ti3 Ti 0.00000 0.00000 0.16755 1.00000
  Ti4 Ti 0.00000 0.00000 0.83245 1.00000
  O1 O 0.70223 0.70223 0.17973 1.00000
  O2 O 0.70223 0.70223 0.82027 1.00000
  O3 O 0.68335 0.68335 0.50000 1.00000
  O4 O 0.81665 0.18335 0.00000 1.00000
  O5 O 0.79777 0.20223 0.32027 1.00000
  O6 O 0.79777 0.20223 0.67973 1.00000
  O7 O 0.20223 0.79777 0.32027 1.00000
  O8 O 0.20223 0.79777 0.67973 1.00000
  O9 O 0.18335 0.81665 0.00000 1.00000
  O10 O 0.31665 0.31665 0.50000 1.00000
  O11 O 0.29777 0.29777 0.17973 1.00000
  O12 O 0.29777 0.29777 0.82027 1.00000

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