La2Ti3O9
Alexandria ALEXAlex-ID: agm005288829 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1686_spg71
La2Ti2O7 TiO2
2024-10-09 09:12:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288829).
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 agm005288829
data_agm005288829
_cell_length_a 3.81940
_cell_length_b 3.68425
_cell_length_c 13.52662
_cell_angle_alpha 82.17284
_cell_angle_beta 81.88381
_cell_angle_gamma 90.00000
_cell_volume 186.64364
_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
La1 La 0.39650 0.39650 0.20700 1.00000
La2 La 0.60350 0.60350 0.79300 1.00000
Ti1 Ti 0.18789 0.18789 0.62422 1.00000
Ti2 Ti 0.81211 0.81211 0.37578 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
O1 O 0.65982 0.15982 0.68036 1.00000
O2 O 0.15841 0.65841 0.68318 1.00000
O3 O 0.34018 0.84018 0.31964 1.00000
O4 O 0.84159 0.34159 0.31682 1.00000
O5 O 0.25239 0.25239 0.49523 1.00000
O6 O 0.74761 0.74761 0.50477 1.00000
O7 O 0.07164 0.07164 0.85672 1.00000
O8 O 0.92836 0.92836 0.14328 1.00000
O9 O 0.50000 0.00000 0.00000 1.00000
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