NbFe3P6(PdO12)2
Alexandria ALEXAlex-ID: agm010957007 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
Fe(PO3)3 Nb3Fe(PO4)6 FePO4 PdO
2024-05-31 14:38:40.100333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010957007).
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 agm010957007
data_agm010957007
_cell_length_a 8.74879
_cell_length_b 8.74879
_cell_length_c 8.74879
_cell_angle_alpha 59.62447
_cell_angle_beta 59.62447
_cell_angle_gamma 59.62447
_cell_volume 469.46845
_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 0.85636 0.85636 0.85636 1.00000
Fe1 Fe 0.35575 0.35575 0.35575 1.00000
Fe2 Fe 0.14645 0.14645 0.14645 1.00000
Fe3 Fe 0.64462 0.64462 0.64462 1.00000
P1 P 0.45224 0.04300 0.74754 1.00000
P2 P 0.74754 0.45224 0.04300 1.00000
P3 P 0.04300 0.74754 0.45224 1.00000
P4 P 0.95975 0.25597 0.53571 1.00000
P5 P 0.25597 0.53571 0.95975 1.00000
P6 P 0.53571 0.95975 0.25597 1.00000
Pd1 Pd 0.00309 0.00309 0.00309 1.00000
Pd2 Pd 0.50111 0.50111 0.50111 1.00000
O1 O 0.69536 0.49165 0.88285 1.00000
O2 O 0.88285 0.69536 0.49165 1.00000
O3 O 0.49165 0.88285 0.69536 1.00000
O4 O 0.26300 0.06751 0.91210 1.00000
O5 O 0.61574 0.99295 0.81280 1.00000
O6 O 0.45120 0.23075 0.58172 1.00000
O7 O 0.91210 0.26300 0.06751 1.00000
O8 O 0.58172 0.45120 0.23075 1.00000
O9 O 0.99828 0.18769 0.38678 1.00000
O10 O 0.23075 0.58172 0.45120 1.00000
O11 O 0.93162 0.09012 0.73432 1.00000
O12 O 0.18769 0.38678 0.99828 1.00000
O13 O 0.81280 0.61574 0.99295 1.00000
O14 O 0.06751 0.91210 0.26300 1.00000
O15 O 0.76865 0.41935 0.55347 1.00000
O16 O 0.99295 0.81280 0.61574 1.00000
O17 O 0.41935 0.55347 0.76865 1.00000
O18 O 0.09012 0.73432 0.93162 1.00000
O19 O 0.55347 0.76865 0.41935 1.00000
O20 O 0.38678 0.99828 0.18769 1.00000
O21 O 0.73432 0.93162 0.09012 1.00000
O22 O 0.50881 0.11848 0.30322 1.00000
O23 O 0.11848 0.30322 0.50881 1.00000
O24 O 0.30322 0.50881 0.11848 1.00000
