NbNiO3
Alexandria ALEXAlex-ID: agm003733151 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_20_spg148
Nb2NiO6 Ni
2022-04-16 10:04:55.967556
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733151).
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 agm003733151
data_agm003733151
_cell_length_a 5.17024
_cell_length_b 5.17037
_cell_length_c 5.69973
_cell_angle_alpha 63.02827
_cell_angle_beta 63.02756
_cell_angle_gamma 60.00022
_cell_volume 112.40905
_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
Nb1 Nb 0.85018 0.85019 0.44945 1.00000
Nb2 Nb 0.14982 0.14981 0.55055 1.00000
Ni1 Ni 0.34924 0.34922 0.95232 1.00000
Ni2 Ni 0.65076 0.65078 0.04768 1.00000
O1 O 0.75085 0.43957 0.74721 1.00000
O2 O 0.06240 0.75084 0.74720 1.00000
O3 O 0.43958 0.06237 0.74720 1.00000
O4 O 0.24915 0.56043 0.25279 1.00000
O5 O 0.93761 0.24916 0.25280 1.00000
O6 O 0.56042 0.93763 0.25280 1.00000
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