FeNi(PO3)4
Alexandria ALEXAlex-ID: agm021858985 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_66_spg2
FeNi(PO3)4
2025-01-26 22:05:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021858985).
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 agm021858985
data_agm021858985
_cell_length_a 7.31101
_cell_length_b 7.31101
_cell_length_c 9.99368
_cell_angle_alpha 67.36716
_cell_angle_beta 112.63284
_cell_angle_gamma 109.55719
_cell_volume 444.00853
_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
Fe1 Fe 0.05308 0.05308 0.25000 1.00000
Fe2 Fe 0.94692 0.94692 0.75000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
P1 P 0.29795 0.68660 0.30419 1.00000
P2 P 0.68660 0.29795 0.19581 1.00000
P3 P 0.70205 0.31340 0.69581 1.00000
P4 P 0.31340 0.70205 0.80419 1.00000
P5 P 0.25773 0.27331 0.52457 1.00000
P6 P 0.27331 0.25773 0.97543 1.00000
P7 P 0.74227 0.72669 0.47543 1.00000
P8 P 0.72669 0.74227 0.02457 1.00000
O1 O 0.53296 0.68504 0.34425 1.00000
O2 O 0.68504 0.53296 0.15575 1.00000
O3 O 0.46704 0.31496 0.65575 1.00000
O4 O 0.31496 0.46704 0.84425 1.00000
O5 O 0.21947 0.49882 0.43565 1.00000
O6 O 0.49882 0.21947 0.06435 1.00000
O7 O 0.78053 0.50118 0.56435 1.00000
O8 O 0.50118 0.78053 0.93565 1.00000
O9 O 0.19003 0.65493 0.15297 1.00000
O10 O 0.65493 0.19003 0.34703 1.00000
O11 O 0.80997 0.34507 0.84703 1.00000
O12 O 0.34507 0.80997 0.65297 1.00000
O13 O 0.28867 0.87568 0.32845 1.00000
O14 O 0.87568 0.28867 0.17155 1.00000
O15 O 0.71133 0.12432 0.67155 1.00000
O16 O 0.12432 0.71133 0.82845 1.00000
O17 O 0.29626 0.19228 0.42024 1.00000
O18 O 0.19228 0.29626 0.07976 1.00000
O19 O 0.70374 0.80772 0.57976 1.00000
O20 O 0.80772 0.70374 0.92024 1.00000
O21 O 0.09163 0.15767 0.59416 1.00000
O22 O 0.15767 0.09163 0.90584 1.00000
O23 O 0.90837 0.84233 0.40584 1.00000
O24 O 0.84233 0.90837 0.09416 1.00000
