NaDy3Ti3NiO12
Alexandria ALEXAlex-ID: agm010499644 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3E12_21_spg1
NaDyTi2O6 Ti(NiO2)2 Dy2TiO5 Na2TiO3
2024-05-10 07:59:14.759236
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010499644).
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 agm010499644
data_agm010499644
_cell_length_a 5.32052
_cell_length_b 5.59076
_cell_length_c 7.67191
_cell_angle_alpha 90.30787
_cell_angle_beta 90.13627
_cell_angle_gamma 89.86989
_cell_volume 228.20237
_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
Na1 Na 0.49394 0.46100 0.23804 1.00000
Dy1 Dy 0.01821 0.92514 0.23538 1.00000
Dy2 Dy 0.51835 0.56696 0.76308 1.00000
Dy3 Dy 0.98402 0.06796 0.75838 1.00000
Ti1 Ti 0.50129 0.01564 0.49933 1.00000
Ti2 Ti 0.01396 0.50217 0.48998 1.00000
Ti3 Ti 0.49603 0.00859 0.00791 1.00000
Ni1 Ni 0.00402 0.49688 0.00125 1.00000
O1 O 0.60311 0.02872 0.25567 1.00000
O2 O 0.91384 0.53162 0.26102 1.00000
O3 O 0.39828 0.96807 0.74642 1.00000
O4 O 0.11264 0.46137 0.74020 1.00000
O5 O 0.79737 0.80973 0.94930 1.00000
O6 O 0.69512 0.28893 0.56603 1.00000
O7 O 0.18154 0.18021 0.45316 1.00000
O8 O 0.30907 0.71815 0.04299 1.00000
O9 O 0.18972 0.17945 0.04160 1.00000
O10 O 0.28799 0.70923 0.45316 1.00000
O11 O 0.78880 0.79287 0.56032 1.00000
O12 O 0.69270 0.28730 0.93678 1.00000
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