Na4FeO5
Alexandria ALEXAlex-ID: agm003247014 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_33_spg2
Na4FeO4 NaFeO2 Na3O4
2022-01-03 05:43:10.272689
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003247014).
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 agm003247014
data_agm003247014
_cell_length_a 5.68323
_cell_length_b 9.99397
_cell_length_c 10.01535
_cell_angle_alpha 113.35045
_cell_angle_beta 96.44759
_cell_angle_gamma 96.23623
_cell_volume 511.59461
_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 0.49688 0.09874 0.90331 1.00000
Na2 Na 0.00432 0.19679 0.80530 1.00000
Na3 Na 0.24762 0.54670 0.93855 1.00000
Na4 Na 0.72369 0.63816 0.84113 1.00000
Na5 Na 0.00000 0.00000 0.00000 1.00000
Na6 Na 0.00255 0.39664 0.59789 1.00000
Na7 Na 0.75689 0.06104 0.45241 1.00000
Na8 Na 0.27668 0.15485 0.35545 1.00000
Na9 Na 0.50000 0.50000 0.50000 1.00000
Na10 Na 0.72332 0.84515 0.64455 1.00000
Na11 Na 0.24311 0.93896 0.54759 1.00000
Na12 Na 0.99745 0.60336 0.40211 1.00000
Na13 Na 0.27631 0.36184 0.15887 1.00000
Na14 Na 0.75238 0.45330 0.06145 1.00000
Na15 Na 0.99568 0.80321 0.19470 1.00000
Na16 Na 0.50312 0.90126 0.09669 1.00000
Fe1 Fe 0.51210 0.26720 0.70877 1.00000
Fe2 Fe 0.20330 0.76069 0.77785 1.00000
Fe3 Fe 0.79670 0.23931 0.22215 1.00000
Fe4 Fe 0.48790 0.73280 0.29123 1.00000
O1 O 0.39729 0.31714 0.88332 1.00000
O2 O 0.11313 0.77353 0.94886 1.00000
O3 O 0.61532 0.09695 0.68403 1.00000
O4 O 0.79391 0.39813 0.81118 1.00000
O5 O 0.20441 0.19296 0.60498 1.00000
O6 O 0.32770 0.58937 0.72475 1.00000
O7 O 0.52318 0.84633 0.84415 1.00000
O8 O 0.12563 0.93206 0.77255 1.00000
O9 O 0.59686 0.29033 0.54835 1.00000
O10 O 0.93143 0.65099 0.64811 1.00000
O11 O 0.06857 0.34901 0.35189 1.00000
O12 O 0.40314 0.70967 0.45165 1.00000
O13 O 0.87437 0.06794 0.22745 1.00000
O14 O 0.47682 0.15367 0.15585 1.00000
O15 O 0.67230 0.41063 0.27525 1.00000
O16 O 0.79559 0.80704 0.39502 1.00000
O17 O 0.20609 0.60187 0.18882 1.00000
O18 O 0.38468 0.90305 0.31597 1.00000
O19 O 0.88687 0.22647 0.05114 1.00000
O20 O 0.60271 0.68286 0.11668 1.00000
