Na5Fe3(NiO5)2
Alexandria ALEXAlex-ID: agm009440331 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5D10_12_spg10
NaNiO2 NaFeO2
2024-12-31 16:22:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009440331).
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 agm009440331
data_agm009440331
_cell_length_a 6.30216
_cell_length_b 2.92566
_cell_length_c 22.34513
_cell_angle_alpha 90.00000
_cell_angle_beta 94.22960
_cell_angle_gamma 90.00000
_cell_volume 410.87665
_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 0.39901 0.50000 0.30064 1.00000
Na2 Na 0.20400 0.00000 0.40166 1.00000
Na3 Na 0.00000 0.50000 0.50000 1.00000
Na4 Na 0.79600 0.00000 0.59834 1.00000
Na5 Na 0.60099 0.50000 0.69936 1.00000
Na6 Na 0.40423 0.00000 0.79921 1.00000
Na7 Na 0.00000 0.00000 0.00000 1.00000
Na8 Na 0.20561 0.50000 0.89884 1.00000
Na9 Na 0.79439 0.50000 0.10116 1.00000
Na10 Na 0.59577 0.00000 0.20079 1.00000
Fe1 Fe 0.89980 0.50000 0.30079 1.00000
Fe2 Fe 0.70012 0.00000 0.40099 1.00000
Fe3 Fe 0.29988 0.00000 0.59901 1.00000
Fe4 Fe 0.90122 0.00000 0.79973 1.00000
Fe5 Fe 0.10020 0.50000 0.69921 1.00000
Fe6 Fe 0.09878 0.00000 0.20027 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ni2 Ni 0.70094 0.50000 0.89766 1.00000
Ni3 Ni 0.50000 0.00000 0.00000 1.00000
Ni4 Ni 0.29906 0.50000 0.10234 1.00000
O1 O 0.88812 0.50000 0.20330 1.00000
O2 O 0.69273 0.00000 0.30879 1.00000
O3 O 0.10678 0.00000 0.29242 1.00000
O4 O 0.91099 0.50000 0.39722 1.00000
O5 O 0.70535 0.00000 0.49011 1.00000
O6 O 0.49150 0.50000 0.40387 1.00000
O7 O 0.08901 0.50000 0.60278 1.00000
O8 O 0.29465 0.00000 0.50989 1.00000
O9 O 0.50850 0.50000 0.59613 1.00000
O10 O 0.89322 0.00000 0.70758 1.00000
O11 O 0.30727 0.00000 0.69121 1.00000
O12 O 0.90530 0.00000 0.89120 1.00000
O13 O 0.69404 0.50000 0.80181 1.00000
O14 O 0.11188 0.50000 0.79670 1.00000
O15 O 0.50020 0.00000 0.90361 1.00000
O16 O 0.09470 0.00000 0.10880 1.00000
O17 O 0.70492 0.50000 0.99665 1.00000
O18 O 0.49980 0.00000 0.09639 1.00000
O19 O 0.29508 0.50000 0.00335 1.00000
O20 O 0.30596 0.50000 0.19819 1.00000
