Li2TaO3
Alexandria ALEXAlex-ID: agm005690323 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
LiTaO2 Li3TaO4
2023-08-22 07:48:57.894141
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690323).
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 agm005690323
data_agm005690323
_cell_length_a 5.30723
_cell_length_b 5.30723
_cell_length_c 9.38720
_cell_angle_alpha 101.19023
_cell_angle_beta 101.19023
_cell_angle_gamma 108.26939
_cell_volume 236.90457
_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
Li1 Li 0.99572 0.49572 0.99144 1.00000
Li2 Li 0.42162 0.42162 0.84325 1.00000
Li3 Li 0.82838 0.32838 0.65675 1.00000
Li4 Li 0.25428 0.25428 0.50856 1.00000
Li5 Li 0.74572 0.74572 0.49144 1.00000
Li6 Li 0.67162 0.17162 0.34325 1.00000
Li7 Li 0.57838 0.57838 0.15675 1.00000
Li8 Li 0.50428 0.00428 0.00856 1.00000
Ta1 Ta 0.92476 0.92476 0.84953 1.00000
Ta2 Ta 0.32524 0.82524 0.65047 1.00000
Ta3 Ta 0.17476 0.67476 0.34953 1.00000
Ta4 Ta 0.07524 0.07524 0.15047 1.00000
O1 O 0.14295 0.68376 0.82442 1.00000
O2 O 0.68147 0.14067 0.82442 1.00000
O3 O 0.10705 0.06624 0.67558 1.00000
O4 O 0.56853 0.60933 0.67558 1.00000
O5 O 0.99122 0.49122 0.50000 1.00000
O6 O 0.50878 0.00878 0.50000 1.00000
O7 O 0.39067 0.43147 0.32442 1.00000
O8 O 0.93376 0.89295 0.32442 1.00000
O9 O 0.85933 0.31853 0.17558 1.00000
O10 O 0.31624 0.85705 0.17558 1.00000
O11 O 0.25878 0.25878 0.00000 1.00000
O12 O 0.74122 0.74122 1.00000 1.00000
