KScTiO4
Alexandria ALEXAlex-ID: agm005048895 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_564_spg11
K2Ti2O5 Sc2O3
2022-07-16 04:09:55.527737
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005048895).
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 agm005048895
data_agm005048895
_cell_length_a 5.59328
_cell_length_b 5.73549
_cell_length_c 7.96447
_cell_angle_alpha 90.00000
_cell_angle_beta 116.13340
_cell_angle_gamma 90.00000
_cell_volume 229.38196
_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 0.45869 0.75000 0.87406 1.00000
K2 K 0.54131 0.25000 0.12594 1.00000
Sc1 Sc 0.81117 0.75000 0.46383 1.00000
Sc2 Sc 0.18883 0.25000 0.53617 1.00000
Ti1 Ti 0.23771 0.75000 0.33581 1.00000
Ti2 Ti 0.76229 0.25000 0.66419 1.00000
O1 O 0.99558 0.48406 0.66362 1.00000
O2 O 0.00442 0.98406 0.33638 1.00000
O3 O 0.00442 0.51594 0.33638 1.00000
O4 O 0.99558 0.01594 0.66362 1.00000
O5 O 0.44570 0.75000 0.21074 1.00000
O6 O 0.55430 0.25000 0.78926 1.00000
O7 O 0.51069 0.75000 0.56296 1.00000
O8 O 0.48931 0.25000 0.43704 1.00000
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