NaNbV(PO4)3
Alexandria ALEXAlex-ID: agm010937110 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
NbPO5 NaVP2O7
2024-12-11 06:24:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010937110).
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 agm010937110
data_agm010937110
_cell_length_a 8.98981
_cell_length_b 8.98981
_cell_length_c 8.98981
_cell_angle_alpha 58.22192
_cell_angle_beta 58.22192
_cell_angle_gamma 58.22192
_cell_volume 492.80365
_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
Na1 Na 0.49479 0.49479 0.49479 1.00000
Na2 Na 0.99479 0.99479 0.99479 1.00000
Nb1 Nb 0.64380 0.64380 0.64380 1.00000
Nb2 Nb 0.14380 0.14380 0.14380 1.00000
V1 V 0.35520 0.35520 0.35520 1.00000
V2 V 0.85520 0.85520 0.85520 1.00000
P1 P 0.54237 0.96541 0.24708 1.00000
P2 P 0.96541 0.24708 0.54237 1.00000
P3 P 0.24708 0.54237 0.96541 1.00000
P4 P 0.04237 0.74708 0.46541 1.00000
P5 P 0.74708 0.46541 0.04237 1.00000
P6 P 0.46541 0.04237 0.74708 1.00000
O1 O 0.43365 0.22187 0.58301 1.00000
O2 O 0.22187 0.58301 0.43365 1.00000
O3 O 0.58301 0.43365 0.22187 1.00000
O4 O 0.93365 0.08301 0.72187 1.00000
O5 O 0.08301 0.72187 0.93365 1.00000
O6 O 0.72187 0.93365 0.08301 1.00000
O7 O 0.55800 0.78164 0.42239 1.00000
O8 O 0.78164 0.42239 0.55800 1.00000
O9 O 0.42239 0.55800 0.78164 1.00000
O10 O 0.05800 0.92239 0.28164 1.00000
O11 O 0.92239 0.28164 0.05800 1.00000
O12 O 0.28164 0.05800 0.92239 1.00000
O13 O 0.50812 0.12561 0.28864 1.00000
O14 O 0.12561 0.28864 0.50812 1.00000
O15 O 0.28864 0.50812 0.12561 1.00000
O16 O 0.00812 0.78864 0.62561 1.00000
O17 O 0.78864 0.62561 0.00812 1.00000
O18 O 0.62561 0.00812 0.78864 1.00000
O19 O 0.49845 0.87099 0.71267 1.00000
O20 O 0.87099 0.71267 0.49845 1.00000
O21 O 0.71267 0.49845 0.87099 1.00000
O22 O 0.99845 0.21267 0.37099 1.00000
O23 O 0.21267 0.37099 0.99845 1.00000
O24 O 0.37099 0.99845 0.21267 1.00000
