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Ti(IO4)2

Alexandria ALEX

Alex-ID: agm005994597 · 空间群: C2/m (#12)

基础信息

化学式
Ti(IO4)2
Alex-ID
agm005994597
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
158.07
ų
晶胞参数 a
5.4605
Å
晶胞参数 b
6.3788
Å
晶胞参数 c
5.5553
Å
α 角
125.03
°
β 角
93.19
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(IO4)2
Ti
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2206
eV/atom
形成能
-1.2676
eV/atom
校正后总能量
-64.6040
eV
原始总能量
-58.9857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0334
eV
费米能级态密度
2.1495
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1500_spg12

分解产物

Ti(IO3)4 TiO4

计算时间

2023-09-28 19:06:21

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: agm005994597).

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 agm005994597
data_agm005994597
_cell_length_a     5.46053
_cell_length_b     6.37879
_cell_length_c     5.55528
_cell_angle_alpha  125.03342
_cell_angle_beta   93.18653
_cell_angle_gamma  90.01257
_cell_volume       158.07299
_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 0.00000 0.00000 0.99999 1.00000
  I1 I 0.26403 0.38005 0.75997 1.00000
  I2 I 0.73597 0.61995 0.24002 1.00000
  O1 O 0.39603 0.62122 0.24252 1.00000
  O2 O 0.60397 0.37878 0.75746 1.00000
  O3 O 0.79760 0.89560 0.19451 1.00000
  O4 O 0.24034 0.17672 0.35298 1.00000
  O5 O 0.20254 0.70128 0.80571 1.00000
  O6 O 0.20240 0.10440 0.80547 1.00000
  O7 O 0.75966 0.82328 0.64700 1.00000
  O8 O 0.79746 0.29872 0.19427 1.00000
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