KTi3AlO8
Alexandria ALEXAlex-ID: agm005285641 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D8_6_spg1
K2Ti6O13 KAl11O17 TiO2
2023-05-06 14:05:11.916919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285641).
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 agm005285641
data_agm005285641
_cell_length_a 2.97064
_cell_length_b 7.26923
_cell_length_c 7.30469
_cell_angle_alpha 87.62754
_cell_angle_beta 101.73156
_cell_angle_gamma 101.77512
_cell_volume 151.19436
_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
K1 K 0.02805 0.00708 0.00290 1.00000
Ti1 Ti 0.85796 0.51223 0.16805 1.00000
Ti2 Ti 0.68519 0.80461 0.52419 1.00000
Ti3 Ti 0.34004 0.18532 0.48965 1.00000
Al1 Al 0.16983 0.48356 0.81588 1.00000
O1 O 0.35290 0.37410 0.29027 1.00000
O2 O 0.68376 0.61923 0.70760 1.00000
O3 O 0.98446 0.29908 0.62874 1.00000
O4 O 0.06178 0.70863 0.37383 1.00000
O5 O 0.36324 0.64400 0.04179 1.00000
O6 O 0.67440 0.35985 0.94757 1.00000
O7 O 0.72938 0.05233 0.36210 1.00000
O8 O 0.31900 0.94997 0.64744 1.00000
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