NbPO5
Alexandria ALEXAlex-ID: agm005232102 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_775_spg62
NbPO5
2023-05-12 02:41:26.733388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232102).
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 agm005232102
data_agm005232102
_cell_length_a 6.53086
_cell_length_b 7.74195
_cell_length_c 7.67590
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 388.10578
_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 0.25000 0.73610 0.15721 1.00000
Nb2 Nb 0.75000 0.23610 0.34279 1.00000
Nb3 Nb 0.25000 0.76390 0.65721 1.00000
Nb4 Nb 0.75000 0.26390 0.84279 1.00000
P1 P 0.75000 0.61157 0.12458 1.00000
P2 P 0.25000 0.11157 0.37542 1.00000
P3 P 0.75000 0.88843 0.62458 1.00000
P4 P 0.25000 0.38843 0.87542 1.00000
O1 O 0.25000 0.49532 0.04524 1.00000
O2 O 0.75000 0.17579 0.11572 1.00000
O3 O 0.55926 0.72796 0.13111 1.00000
O4 O 0.94074 0.72796 0.13111 1.00000
O5 O 0.25000 0.98920 0.21425 1.00000
O6 O 0.75000 0.48920 0.28575 1.00000
O7 O 0.05926 0.22796 0.36889 1.00000
O8 O 0.44074 0.22796 0.36889 1.00000
O9 O 0.25000 0.67579 0.38428 1.00000
O10 O 0.75000 0.99532 0.45476 1.00000
O11 O 0.25000 0.00468 0.54524 1.00000
O12 O 0.75000 0.32421 0.61572 1.00000
O13 O 0.55926 0.77204 0.63111 1.00000
O14 O 0.94074 0.77204 0.63111 1.00000
O15 O 0.25000 0.51080 0.71425 1.00000
O16 O 0.75000 0.01080 0.78575 1.00000
O17 O 0.05926 0.27204 0.86889 1.00000
O18 O 0.44074 0.27204 0.86889 1.00000
O19 O 0.25000 0.82421 0.88428 1.00000
O20 O 0.75000 0.50468 0.95476 1.00000
