LiCa2TiO5
Alexandria ALEXAlex-ID: agm005149767 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_200_spg36
Li2TiO3 LiO8 Ca2TiO4 CaO
2023-01-09 14:35:37.490412
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149767).
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 agm005149767
data_agm005149767
_cell_length_a 3.55434
_cell_length_b 6.46557
_cell_length_c 9.31955
_cell_angle_alpha 89.99980
_cell_angle_beta 90.00000
_cell_angle_gamma 105.95407
_cell_volume 205.92206
_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 0.77543 0.55085 0.50725 1.00000
Li2 Li 0.22458 0.44915 0.00725 1.00000
Ca1 Ca 0.86990 0.73979 0.79696 1.00000
Ca2 Ca 0.12844 0.25688 0.67663 1.00000
Ca3 Ca 0.13010 0.26021 0.29695 1.00000
Ca4 Ca 0.87156 0.74312 0.17664 1.00000
Ti1 Ti 0.55123 0.10245 0.99042 1.00000
Ti2 Ti 0.44877 0.89755 0.49040 1.00000
O1 O 0.38395 0.76789 0.99852 1.00000
O2 O 0.68366 0.36732 0.87210 1.00000
O3 O 0.51582 0.03163 0.78874 1.00000
O4 O 0.31120 0.62240 0.63975 1.00000
O5 O 0.95577 0.91155 0.55360 1.00000
O6 O 0.61605 0.23211 0.49851 1.00000
O7 O 0.31635 0.63270 0.37210 1.00000
O8 O 0.48418 0.96836 0.28876 1.00000
O9 O 0.68880 0.37759 0.13976 1.00000
O10 O 0.04422 0.08845 0.05360 1.00000
Get direct link