NbPHO5
Alexandria ALEXAlex-ID: agm005290583 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_311_spg2
NbP NbPO5 H2O
2023-05-07 04:33:19.063771
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290583).
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 agm005290583
data_agm005290583
_cell_length_a 5.45845
_cell_length_b 5.80064
_cell_length_c 7.57972
_cell_angle_alpha 101.60231
_cell_angle_beta 107.54488
_cell_angle_gamma 104.82623
_cell_volume 210.88961
_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 0.00000 0.00000 0.50000 1.00000
Nb2 Nb 0.00000 0.00000 0.00000 1.00000
P1 P 0.31029 0.53958 0.88261 1.00000
P2 P 0.68971 0.46042 0.11739 1.00000
H1 H 0.51668 0.94221 0.64444 1.00000
H2 H 0.48332 0.05779 0.35556 1.00000
O1 O 0.87466 0.95936 0.72375 1.00000
O2 O 0.66988 0.05982 0.36997 1.00000
O3 O 0.19709 0.39603 0.67353 1.00000
O4 O 0.65230 0.64860 0.97359 1.00000
O5 O 0.79714 0.27050 0.03835 1.00000
O6 O 0.20286 0.72950 0.96165 1.00000
O7 O 0.34770 0.35140 0.02641 1.00000
O8 O 0.80291 0.60397 0.32647 1.00000
O9 O 0.33012 0.94018 0.63003 1.00000
O10 O 0.12534 0.04064 0.27625 1.00000
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