BaLi2Ti2O7
Alexandria ALEXAlex-ID: agm002284534 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_10_spg44
BaTi2O5 Li2TiO3 BaTiO3 LiO8
2019-01-04 17:54:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284534).
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 agm002284534
data_agm002284534
_cell_length_a 3.93610
_cell_length_b 3.93610
_cell_length_c 9.75515
_cell_angle_alpha 101.67816
_cell_angle_beta 101.67812
_cell_angle_gamma 89.99569
_cell_volume 144.81136
_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 0.25052 0.74946 0.50001 1.00000
Li2 Li 0.74946 0.25052 0.50001 1.00000
Ba1 Ba 0.99998 0.99998 1.00000 1.00000
O1 O 0.49998 0.49998 0.00000 1.00000
O2 O 0.60941 0.10945 0.21936 1.00000
O3 O 0.10945 0.60941 0.21936 1.00000
O4 O 0.39056 0.89052 0.78063 1.00000
O5 O 0.89052 0.39056 0.78063 1.00000
O6 O 0.28102 0.28102 0.56243 1.00000
O7 O 0.71895 0.71895 0.43755 1.00000
Ti1 Ti 0.62276 0.62276 0.24550 1.00000
Ti2 Ti 0.37722 0.37722 0.75450 1.00000
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