Ba3LiTi3O8
Alexandria ALEXAlex-ID: agm005228915 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_49_spg8
LiTiO2 Ti2O Ba2TiO4 Li4TiO4
2023-05-06 22:30:14.285411
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228915).
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
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# CIF generated by HEAS from Alexandria entry agm005228915
data_agm005228915
_cell_length_a 5.90985
_cell_length_b 5.90985
_cell_length_c 7.86366
_cell_angle_alpha 78.82217
_cell_angle_beta 78.82217
_cell_angle_gamma 59.29417
_cell_volume 230.19388
_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
Ba1 Ba 0.05896 0.05896 0.05586 1.00000
Ba2 Ba 0.29134 0.29134 0.60563 1.00000
Ba3 Ba 0.67624 0.67624 0.32209 1.00000
Li1 Li 0.78739 0.78739 0.91863 1.00000
Ti1 Ti 0.96591 0.96591 0.49802 1.00000
Ti2 Ti 0.37472 0.37472 0.15427 1.00000
Ti3 Ti 0.58814 0.58814 0.75710 1.00000
O1 O 0.07046 0.54352 0.05147 1.00000
O2 O 0.17969 0.69034 0.34220 1.00000
O3 O 0.54352 0.07046 0.05147 1.00000
O4 O 0.69034 0.17969 0.34220 1.00000
O5 O 0.27803 0.79304 0.65732 1.00000
O6 O 0.56604 0.56604 0.00268 1.00000
O7 O 0.79304 0.27803 0.65732 1.00000
O8 O 0.77490 0.77490 0.67079 1.00000
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