Ti3H2O7

Alexandria ALEX

Alex-ID: agm005266063 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ti3H2O7

Alex-ID

agm005266063

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

283.33

Å³

晶胞参数 a

3.7761

晶胞参数 b

8.2311

晶胞参数 c

9.4169

α 角

100.49

β 角

90.17

γ 角

99.90

组成

元素组成（原子分数）

组成信息

化学式

Ti3H2O7

6.00 · 25.0%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0585

eV/atom

形成能

-2.9149

eV/atom

校正后总能量

-199.7002

原始总能量

-189.8682

电子结构

间接带隙

2.8100

直接带隙

2.9394

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

A2B3C7_268_spg1

分解产物

H2O TiO2

计算时间

2023-05-09 14:42:25.955124

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: agm005266063).

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 agm005266063
data_agm005266063
_cell_length_a     3.77608
_cell_length_b     8.23106
_cell_length_c     9.41688
_cell_angle_alpha  100.48862
_cell_angle_beta   90.17129
_cell_angle_gamma  99.89984
_cell_volume       283.33368
_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 0.20445 0.43071 0.20847 1.00000
  Ti2 Ti 0.75840 0.56962 0.78890 1.00000
  Ti3 Ti 0.17141 0.34589 0.51688 1.00000
  Ti4 Ti 0.78970 0.65504 0.48065 1.00000
  Ti5 Ti 0.15456 0.27680 0.82107 1.00000
  Ti6 Ti 0.81078 0.72732 0.17723 1.00000
  H1 H 0.33727 0.99044 0.88233 1.00000
  H2 H 0.00374 0.91450 0.77092 1.00000
  H3 H 0.95770 0.00138 0.05316 1.00000
  H4 H 0.99470 0.07881 0.22590 1.00000
  O1 O 0.15830 0.30738 0.03534 1.00000
  O2 O 0.80154 0.68983 0.96257 1.00000
  O3 O 0.13357 0.25696 0.32392 1.00000
  O4 O 0.83050 0.74522 0.67648 1.00000
  O5 O 0.10452 0.18086 0.62544 1.00000
  O6 O 0.85020 0.82056 0.37463 1.00000
  O7 O 0.10912 0.01517 0.85102 1.00000
  O8 O 0.91013 0.97432 0.14950 1.00000
  O9 O 0.29290 0.66898 0.16528 1.00000
  O10 O 0.66985 0.32744 0.83342 1.00000
  O11 O 0.26241 0.58388 0.45437 1.00000
  O12 O 0.69922 0.41815 0.54746 1.00000
  O13 O 0.23353 0.49991 0.75824 1.00000
  O14 O 0.73017 0.50071 0.24371 1.00000

获取直接链接