NbV3Fe2(PO4)6
Alexandria ALEXAlex-ID: agm003243718 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
VPO4 Fe2P2O7 NbPO5
2021-12-28 12:35:09.936698
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243718).
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 agm003243718
data_agm003243718
_cell_length_a 8.61914
_cell_length_b 8.61914
_cell_length_c 8.61914
_cell_angle_alpha 60.85868
_cell_angle_beta 60.85868
_cell_angle_gamma 60.85869
_cell_volume 461.53460
_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 0.14297 0.14297 0.14297 1.00000
V1 V 0.64113 0.64113 0.64113 1.00000
V2 V 0.85640 0.85640 0.85640 1.00000
V3 V 0.35878 0.35878 0.35878 1.00000
Fe1 Fe 0.99667 0.99667 0.99667 1.00000
Fe2 Fe 0.49898 0.49898 0.49898 1.00000
P1 P 0.54924 0.95554 0.25247 1.00000
P2 P 0.25247 0.54924 0.95554 1.00000
P3 P 0.95554 0.25247 0.54924 1.00000
P4 P 0.04135 0.74597 0.46088 1.00000
P5 P 0.74597 0.46088 0.04135 1.00000
P6 P 0.46088 0.04135 0.74597 1.00000
O1 O 0.31633 0.50513 0.11184 1.00000
O2 O 0.11184 0.31633 0.50513 1.00000
O3 O 0.50513 0.11184 0.31633 1.00000
O4 O 0.74044 0.93897 0.09113 1.00000
O5 O 0.38597 0.00816 0.18138 1.00000
O6 O 0.55291 0.76177 0.40740 1.00000
O7 O 0.09113 0.74044 0.93897 1.00000
O8 O 0.40740 0.55291 0.76177 1.00000
O9 O 0.00039 0.81888 0.61065 1.00000
O10 O 0.76177 0.40740 0.55291 1.00000
O11 O 0.06305 0.90829 0.26035 1.00000
O12 O 0.81888 0.61065 0.00039 1.00000
O13 O 0.18138 0.38597 0.00816 1.00000
O14 O 0.93897 0.09113 0.74044 1.00000
O15 O 0.23824 0.59139 0.44182 1.00000
O16 O 0.00816 0.18138 0.38597 1.00000
O17 O 0.59139 0.44182 0.23824 1.00000
O18 O 0.90829 0.26035 0.06305 1.00000
O19 O 0.44182 0.23824 0.59139 1.00000
O20 O 0.61065 0.00039 0.81888 1.00000
O21 O 0.26035 0.06305 0.90829 1.00000
O22 O 0.49176 0.88558 0.68777 1.00000
O23 O 0.88558 0.68777 0.49176 1.00000
O24 O 0.68777 0.49176 0.88558 1.00000
