Nb3Fe(PO4)6
Alexandria ALEXAlex-ID: agm003242565 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
Nb3Fe(PO4)6
2022-01-02 11:48:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242565).
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 agm003242565
data_agm003242565
_cell_length_a 9.05087
_cell_length_b 9.05087
_cell_length_c 9.05087
_cell_angle_alpha 57.87302
_cell_angle_beta 57.87302
_cell_angle_gamma 57.87302
_cell_volume 498.67463
_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
P1 P 0.52539 0.96940 0.25044 1.00000
P2 P 0.25044 0.52539 0.96940 1.00000
P3 P 0.96940 0.25044 0.52539 1.00000
P4 P 0.03308 0.75654 0.46282 1.00000
P5 P 0.75654 0.46282 0.03308 1.00000
P6 P 0.46282 0.03308 0.75654 1.00000
Nb1 Nb 0.85825 0.85825 0.85825 1.00000
Nb2 Nb 0.64227 0.64227 0.64227 1.00000
Nb3 Nb 0.35943 0.35943 0.35943 1.00000
Fe1 Fe 0.14262 0.14262 0.14262 1.00000
O1 O 0.50182 0.86684 0.71625 1.00000
O2 O 0.86684 0.71625 0.50182 1.00000
O3 O 0.70172 0.94381 0.07386 1.00000
O4 O 0.71625 0.50182 0.86684 1.00000
O5 O 0.57299 0.79148 0.41743 1.00000
O6 O 0.35635 0.98823 0.23877 1.00000
O7 O 0.07386 0.70172 0.94381 1.00000
O8 O 0.41743 0.57299 0.79148 1.00000
O9 O 0.79148 0.41743 0.57299 1.00000
O10 O 0.00508 0.76957 0.64090 1.00000
O11 O 0.05330 0.92732 0.29379 1.00000
O12 O 0.76957 0.64090 0.00508 1.00000
O13 O 0.23877 0.35635 0.98823 1.00000
O14 O 0.94381 0.07386 0.70172 1.00000
O15 O 0.98823 0.23877 0.35635 1.00000
O16 O 0.20915 0.57988 0.43488 1.00000
O17 O 0.57988 0.43488 0.20915 1.00000
O18 O 0.92732 0.29379 0.05330 1.00000
O19 O 0.64090 0.00508 0.76957 1.00000
O20 O 0.43488 0.20915 0.57988 1.00000
O21 O 0.27670 0.50247 0.13714 1.00000
O22 O 0.29379 0.05330 0.92732 1.00000
O23 O 0.13714 0.27670 0.50247 1.00000
O24 O 0.50247 0.13714 0.27670 1.00000
