TiO2
Alexandria ALEXAlex-ID: agm005283529 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2178_spg1
TiO2
2024-10-07 13:39:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283529).
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}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005283529
data_agm005283529
_cell_length_a 6.01981
_cell_length_b 6.01981
_cell_length_c 14.71773
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 461.88831
_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 0.97734 0.48867 0.16150 1.00000
Ti2 Ti 0.17102 0.82898 0.49422 1.00000
Ti3 Ti 0.33333 0.66667 0.31639 1.00000
Ti4 Ti 0.51133 0.02266 0.16150 1.00000
Ti5 Ti 0.65796 0.82898 0.49422 1.00000
Ti6 Ti 0.51133 0.48867 0.16150 1.00000
Ti7 Ti 0.00000 0.00000 0.65327 1.00000
Ti8 Ti 0.17102 0.34204 0.49422 1.00000
Ti9 Ti 0.32344 0.16172 0.83300 1.00000
Ti10 Ti 0.83828 0.67656 0.83300 1.00000
Ti11 Ti 0.83828 0.16172 0.83300 1.00000
Ti12 Ti 0.33333 0.66667 0.95563 1.00000
O1 O 0.35744 0.17872 0.10098 1.00000
O2 O 0.82128 0.64256 0.10098 1.00000
O3 O 0.66667 0.33333 0.23545 1.00000
O4 O 0.82128 0.17872 0.10098 1.00000
O5 O 0.03832 0.51916 0.42620 1.00000
O6 O 0.19065 0.80935 0.24358 1.00000
O7 O 0.33333 0.66667 0.08302 1.00000
O8 O 0.19065 0.38130 0.24358 1.00000
O9 O 0.48084 0.96168 0.42620 1.00000
O10 O 0.33333 0.66667 0.56659 1.00000
O11 O 0.48084 0.51916 0.42620 1.00000
O12 O 0.61870 0.80935 0.24358 1.00000
O13 O 0.71336 0.85668 0.76203 1.00000
O14 O 0.85553 0.14447 0.58074 1.00000
O15 O 0.00000 0.00000 0.43428 1.00000
O16 O 0.85553 0.71107 0.58074 1.00000
O17 O 0.00000 0.00000 0.90596 1.00000
O18 O 0.14332 0.28664 0.76203 1.00000
O19 O 0.14332 0.85668 0.76203 1.00000
O20 O 0.28893 0.14447 0.58074 1.00000
O21 O 0.49506 0.50494 0.90613 1.00000
O22 O 0.49506 0.99012 0.90613 1.00000
O23 O 0.66667 0.33333 0.77834 1.00000
O24 O 0.00988 0.50494 0.90613 1.00000
