K2TaInO6
Alexandria ALEXAlex-ID: agm004940992 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
KO4 In2O3 KTaO3 K3TaO4
2023-01-15 00:02:57.290459
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004940992).
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 agm004940992
data_agm004940992
_cell_length_a 5.91171
_cell_length_b 5.91163
_cell_length_c 5.90949
_cell_angle_alpha 60.02199
_cell_angle_beta 60.02081
_cell_angle_gamma 90.00143
_cell_volume 146.12695
_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 0.24995 0.75005 0.50008 1.00000
K2 K 0.75005 0.24995 0.49992 1.00000
Ta1 Ta 0.50000 0.50000 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
O1 O 0.26175 0.73831 0.99998 1.00000
O2 O 0.73828 0.73828 0.00000 1.00000
O3 O 0.26180 0.26182 0.47639 1.00000
O4 O 0.73825 0.26169 0.00002 1.00000
O5 O 0.26172 0.26172 1.00000 1.00000
O6 O 0.73820 0.73818 0.52361 1.00000
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