TiHO3
Alexandria ALEXAlex-ID: agm002154115 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_743_spg8
TiO4 H2O TiO2
2023-03-25 23:57:07.449913
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002154115).
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
@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...
# CIF generated by HEAS from Alexandria entry agm002154115
data_agm002154115
_cell_length_a 3.68299
_cell_length_b 6.52198
_cell_length_c 9.17367
_cell_angle_alpha 95.05949
_cell_angle_beta 90.00000
_cell_angle_gamma 106.40063
_cell_volume 210.49376
_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
H1 H 0.13921 0.27842 0.56093 1.00000
H2 H 0.36585 0.73170 0.53171 1.00000
H3 H 0.52552 0.05104 0.48074 1.00000
H4 H 0.72596 0.45192 0.39784 1.00000
O1 O 0.60901 0.21801 0.13853 1.00000
O2 O 0.37532 0.75064 0.86063 1.00000
O3 O 0.92106 0.84211 0.09789 1.00000
O4 O 0.06407 0.12814 0.91084 1.00000
O5 O 0.23857 0.47713 0.10097 1.00000
O6 O 0.74650 0.49301 0.89504 1.00000
O7 O 0.07656 0.15311 0.36067 1.00000
O8 O 0.91916 0.83832 0.64394 1.00000
O9 O 0.79151 0.58301 0.34408 1.00000
O10 O 0.17909 0.35819 0.65856 1.00000
O11 O 0.43414 0.86828 0.59468 1.00000
O12 O 0.58601 0.17203 0.41315 1.00000
Ti1 Ti 0.06970 0.13941 0.14634 1.00000
Ti2 Ti 0.91642 0.83283 0.85173 1.00000
Ti3 Ti 0.77746 0.55491 0.14689 1.00000
Ti4 Ti 0.20776 0.41553 0.85047 1.00000
获取直接链接