TiIn2NiO6
Alexandria ALEXAlex-ID: agm004947482 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
TiO2 Ti(NiO2)2 In2O3
2022-07-31 11:16:02.501445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004947482).
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 agm004947482
data_agm004947482
_cell_length_a 5.33945
_cell_length_b 5.33993
_cell_length_c 5.65320
_cell_angle_alpha 61.81391
_cell_angle_beta 61.81537
_cell_angle_gamma 60.00026
_cell_volume 117.00238
_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
Ti1 Ti 0.31190 0.31179 0.06453 1.00000
In1 In 0.52451 0.52458 0.42640 1.00000
In2 In 0.03052 0.03048 0.90859 1.00000
Ni1 Ni 0.81328 0.81335 0.56014 1.00000
O1 O 0.58587 0.20467 0.25310 1.00000
O2 O 0.20476 0.95634 0.25281 1.00000
O3 O 0.95633 0.58591 0.25283 1.00000
O4 O 0.43845 0.68903 0.76564 1.00000
O5 O 0.68903 0.10697 0.76565 1.00000
O6 O 0.10695 0.43847 0.76551 1.00000
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