Nb4O9
Alexandria ALEXAlex-ID: agm005285570 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B9_19_spg1
Nb12O29 NbO2
2023-05-06 14:35:24.416427
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285570).
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 agm005285570
data_agm005285570
_cell_length_a 5.09948
_cell_length_b 5.65046
_cell_length_c 6.97420
_cell_angle_alpha 105.63680
_cell_angle_beta 108.40549
_cell_angle_gamma 92.50755
_cell_volume 181.78569
_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 0.37657 0.26360 0.28215 1.00000
Nb2 Nb 0.15666 0.18846 0.73162 1.00000
Nb3 Nb 0.58179 0.71058 0.70465 1.00000
Nb4 Nb 0.89544 0.76175 0.26969 1.00000
O1 O 0.13446 0.12968 0.41077 1.00000
O2 O 0.24676 0.64907 0.40139 1.00000
O3 O 0.87278 0.88381 0.59855 1.00000
O4 O 0.85902 0.71968 0.97365 1.00000
O5 O 0.11796 0.25585 0.00299 1.00000
O6 O 0.30562 0.52973 0.76261 1.00000
O7 O 0.58159 0.00185 0.25064 1.00000
O8 O 0.66223 0.48618 0.23786 1.00000
O9 O 0.48312 0.04778 0.78411 1.00000
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