CaPaTi2O8
Alexandria ALEXAlex-ID: agm004886532 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_5_spg82
Ca2Ti3O8 TiO4 CaPa2O6 TiO2
2023-01-01 22:23:21.854233
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004886532).
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 agm004886532
data_agm004886532
_cell_length_a 5.19624
_cell_length_b 5.19624
_cell_length_c 6.63340
_cell_angle_alpha 113.05859
_cell_angle_beta 113.05859
_cell_angle_gamma 90.00000
_cell_volume 149.12092
_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
Ca1 Ca 0.75000 0.25000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
O1 O 0.76183 0.83660 0.16296 1.00000
O2 O 0.40113 0.32636 0.16296 1.00000
O3 O 0.59446 0.68142 0.68380 1.00000
O4 O 0.08934 0.00238 0.68380 1.00000
O5 O 0.99762 0.40554 0.31620 1.00000
O6 O 0.31858 0.91066 0.31620 1.00000
O7 O 0.16340 0.59887 0.83704 1.00000
O8 O 0.67364 0.23817 0.83704 1.00000
Get direct link