NaLi2La3Ti6O18
Alexandria ALEXAlex-ID: agm003239141 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E18_3_spg5
NaLaTi2O6 La2Ti2O7 Li2TiO3 Li4Ti5O12
2021-12-15 05:01:06.225721
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239141).
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 agm003239141
data_agm003239141
_cell_length_a 9.54593
_cell_length_b 9.54593
_cell_length_c 5.53668
_cell_angle_alpha 73.15111
_cell_angle_beta 73.15111
_cell_angle_gamma 119.53096
_cell_volume 358.96540
_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 0.25206 0.74794 0.00000 1.00000
Li1 Li 0.83552 0.16730 0.75238 1.00000
Li2 Li 0.83270 0.16448 0.24762 1.00000
La1 La 0.58901 0.41099 0.00000 1.00000
La2 La 0.07698 0.92302 0.50000 1.00000
La3 La 0.41897 0.58103 0.50000 1.00000
Ti1 Ti 0.00768 0.50250 0.74162 1.00000
Ti2 Ti 0.33555 0.15817 0.74930 1.00000
Ti3 Ti 0.66061 0.83304 0.76184 1.00000
Ti4 Ti 0.49750 0.99232 0.25838 1.00000
Ti5 Ti 0.84183 0.66445 0.25070 1.00000
Ti6 Ti 0.16696 0.33939 0.23816 1.00000
O1 O 0.38590 0.08616 0.06230 1.00000
O2 O 0.74523 0.25477 0.00000 1.00000
O3 O 0.91384 0.61410 0.93770 1.00000
O4 O 0.71442 0.73295 0.04708 1.00000
O5 O 0.40594 0.06025 0.53695 1.00000
O6 O 0.07520 0.92480 0.00000 1.00000
O7 O 0.58559 0.41441 0.50000 1.00000
O8 O 0.26705 0.28558 0.95292 1.00000
O9 O 0.93975 0.59406 0.46305 1.00000
O10 O 0.06907 0.42229 0.03261 1.00000
O11 O 0.74450 0.71922 0.55765 1.00000
O12 O 0.40898 0.59102 0.00000 1.00000
O13 O 0.92109 0.07891 0.50000 1.00000
O14 O 0.57771 0.93093 0.96739 1.00000
O15 O 0.28078 0.25550 0.44235 1.00000
O16 O 0.09408 0.40289 0.54088 1.00000
O17 O 0.25839 0.74161 0.50000 1.00000
O18 O 0.59711 0.90592 0.45912 1.00000
