Nb2P2O9
Alexandria ALEXAlex-ID: agm005246333 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C9_10_spg64
NbPO5 NbP
2023-05-10 21:31:50.527410
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246333).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005246333
data_agm005246333
_cell_length_a 5.46055
_cell_length_b 5.46055
_cell_length_c 11.84040
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.24178
_cell_volume 340.63401
_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 0.20385 0.79615 0.55953 1.00000
Nb2 Nb 0.79615 0.20385 0.44047 1.00000
Nb3 Nb 0.29615 0.70385 0.05953 1.00000
Nb4 Nb 0.70385 0.29615 0.94047 1.00000
P1 P 0.10627 0.89373 0.85176 1.00000
P2 P 0.89373 0.10627 0.14824 1.00000
P3 P 0.39373 0.60627 0.35176 1.00000
P4 P 0.60627 0.39373 0.64824 1.00000
O1 O 0.62845 0.02047 0.08587 1.00000
O2 O 0.02047 0.62845 0.91413 1.00000
O3 O 0.12845 0.52047 0.41413 1.00000
O4 O 0.52047 0.12845 0.58587 1.00000
O5 O 0.50000 0.50000 0.00000 1.00000
O6 O 0.86334 0.13666 0.27436 1.00000
O7 O 0.63666 0.36334 0.77436 1.00000
O8 O 0.00000 0.00000 0.50000 1.00000
O9 O 0.56368 0.43632 0.37695 1.00000
O10 O 0.93632 0.06368 0.87695 1.00000
O11 O 0.06368 0.93632 0.12305 1.00000
O12 O 0.13666 0.86334 0.72564 1.00000
O13 O 0.36334 0.63666 0.22564 1.00000
O14 O 0.43632 0.56368 0.62305 1.00000
O15 O 0.47953 0.87155 0.41413 1.00000
O16 O 0.37155 0.97953 0.91413 1.00000
O17 O 0.87155 0.47953 0.58587 1.00000
O18 O 0.97953 0.37155 0.08587 1.00000
