Li2Ti(IO3)6

Alexandria ALEX

Alex-ID: agm005228863 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Li2Ti(IO3)6

Alex-ID

agm005228863

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

408.35

Å³

晶胞参数 a

9.4629

晶胞参数 b

9.4629

晶胞参数 c

5.2657

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

Li2Ti(IO3)6

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3044

eV/atom

校正后总能量

-145.4910

原始总能量

-132.8498

电子结构

间接带隙

2.7494

直接带隙

2.8292

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D18_17_spg143

分解产物

Li2Ti(IO3)6

计算时间

2023-05-11 00:11:40.357313

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: agm005228863).

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 agm005228863
data_agm005228863
_cell_length_a     9.46288
_cell_length_b     9.46288
_cell_length_c     5.26572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.35262
_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
  Li1 Li 0.66667 0.33333 0.26294 1.00000
  Li2 Li 0.00000 0.00000 0.78436 1.00000
  Ti1 Ti 0.33333 0.66667 0.32204 1.00000
  I1 I 0.69775 0.69921 0.21677 1.00000
  I2 I 0.00146 0.30225 0.21677 1.00000
  I3 I 0.30079 0.99854 0.21677 1.00000
  I4 I 0.99801 0.64310 0.70006 1.00000
  I5 I 0.64510 0.00199 0.70006 1.00000
  I6 I 0.35690 0.35490 0.70006 1.00000
  O1 O 0.53772 0.42620 0.50268 1.00000
  O2 O 0.88848 0.46228 0.50268 1.00000
  O3 O 0.57380 0.11152 0.50268 1.00000
  O4 O 0.12674 0.91074 0.00238 1.00000
  O5 O 0.78400 0.87326 0.00238 1.00000
  O6 O 0.08926 0.21600 0.00238 1.00000
  O7 O 0.47606 0.62054 0.11504 1.00000
  O8 O 0.14448 0.52394 0.11504 1.00000
  O9 O 0.37946 0.85552 0.11504 1.00000
  O10 O 0.20626 0.73387 0.54664 1.00000
  O11 O 0.52761 0.79374 0.54664 1.00000
  O12 O 0.26613 0.47239 0.54664 1.00000
  O13 O 0.73311 0.55446 0.04023 1.00000
  O14 O 0.82135 0.26689 0.04023 1.00000
  O15 O 0.44554 0.17865 0.04023 1.00000
  O16 O 0.94323 0.78244 0.55019 1.00000
  O17 O 0.83922 0.05677 0.55019 1.00000
  O18 O 0.21756 0.16078 0.55019 1.00000

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