NaTi3O9
Alexandria ALEXAlex-ID: agm005254448 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_468_spg12
Na2Ti6O13 TiO4 NaO4
2023-05-11 01:57:16.636650
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254448).
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 agm005254448
data_agm005254448
_cell_length_a 8.41007
_cell_length_b 8.41007
_cell_length_c 13.59532
_cell_angle_alpha 52.92882
_cell_angle_beta 52.92882
_cell_angle_gamma 25.78388
_cell_volume 328.70388
_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
Na1 Na 0.81756 0.81756 0.29587 1.00000
Na2 Na 0.18244 0.18244 0.70413 1.00000
Ti1 Ti 0.73221 0.73221 0.92006 1.00000
Ti2 Ti 0.26779 0.26779 0.07994 1.00000
Ti3 Ti 0.09238 0.09238 0.36061 1.00000
Ti4 Ti 0.90762 0.90762 0.63939 1.00000
Ti5 Ti 0.55282 0.55282 0.20741 1.00000
Ti6 Ti 0.44718 0.44718 0.79259 1.00000
O1 O 0.73884 0.73884 0.07328 1.00000
O2 O 0.26116 0.26116 0.92672 1.00000
O3 O 0.59390 0.59390 0.04484 1.00000
O4 O 0.40610 0.40610 0.95516 1.00000
O5 O 0.34866 0.34866 0.48066 1.00000
O6 O 0.65134 0.65134 0.51934 1.00000
O7 O 0.24005 0.24005 0.23643 1.00000
O8 O 0.75995 0.75995 0.76357 1.00000
O9 O 0.08991 0.08991 0.20552 1.00000
O10 O 0.91009 0.91009 0.79448 1.00000
O11 O 0.07370 0.07370 0.51110 1.00000
O12 O 0.92630 0.92630 0.48890 1.00000
O13 O 0.57536 0.57536 0.34230 1.00000
O14 O 0.42464 0.42464 0.65770 1.00000
O15 O 0.96172 0.96172 0.05515 1.00000
O16 O 0.03828 0.03828 0.94485 1.00000
O17 O 0.41388 0.41388 0.29448 1.00000
O18 O 0.58612 0.58612 0.70552 1.00000
