K2TiSnO4
Alexandria ALEXAlex-ID: agm004852226 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_361_spg59
K2TiO3 SnO
2022-07-18 20:54:11.585108
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852226).
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 agm004852226
data_agm004852226
_cell_length_a 5.97055
_cell_length_b 6.24922
_cell_length_c 7.98783
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 298.03580
_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 0.49999 0.26338 0.23736 1.00000
K2 K 0.49999 0.26338 0.76264 1.00000
K3 K 0.99999 0.73662 0.73736 1.00000
K4 K 0.99999 0.73662 0.26264 1.00000
Ti1 Ti 0.50000 0.85094 0.50000 1.00000
Ti2 Ti 1.00000 0.14906 0.00000 1.00000
Sn1 Sn 0.99989 0.26197 0.50000 1.00000
Sn2 Sn 0.49989 0.73803 0.00000 1.00000
O1 O 0.25171 0.97208 0.00000 1.00000
O2 O 0.75171 0.02792 0.50000 1.00000
O3 O 0.24906 0.02890 0.50000 1.00000
O4 O 0.74906 0.97110 0.00000 1.00000
O5 O 0.49966 0.69787 0.69231 1.00000
O6 O 0.99966 0.30213 0.19231 1.00000
O7 O 0.99966 0.30213 0.80769 1.00000
O8 O 0.49966 0.69787 0.30769 1.00000
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