Na4Fe3NiO8
Alexandria ALEXAlex-ID: agm044562923 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_108_spg2
NaNiO2 NaFeO2
2024-12-29 02:40:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044562923).
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 agm044562923
data_agm044562923
_cell_length_a 5.61355
_cell_length_b 6.00568
_cell_length_c 10.83298
_cell_angle_alpha 73.79844
_cell_angle_beta 77.31064
_cell_angle_gamma 74.35013
_cell_volume 333.56570
_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 0.49261 0.31451 0.62526 1.00000
Na2 Na 0.50401 0.93677 0.87422 1.00000
Na3 Na 0.50739 0.68549 0.37474 1.00000
Na4 Na 0.49599 0.06323 0.12578 1.00000
Na5 Na 0.49939 0.81426 0.62582 1.00000
Na6 Na 0.50058 0.44095 0.87082 1.00000
Na7 Na 0.50061 0.18574 0.37418 1.00000
Na8 Na 0.49942 0.55905 0.12918 1.00000
Fe1 Fe 0.00178 0.12607 0.74664 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.99822 0.87393 0.25336 1.00000
Fe4 Fe 0.99864 0.25071 0.00076 1.00000
Fe5 Fe 0.00000 0.00000 0.50000 1.00000
Fe6 Fe 0.00136 0.74929 0.99924 1.00000
Ni1 Ni 0.00182 0.62670 0.74874 1.00000
Ni2 Ni 0.99818 0.37330 0.25126 1.00000
O1 O 0.80224 0.71542 0.18648 1.00000
O2 O 0.19154 0.54579 0.32713 1.00000
O3 O 0.80846 0.45421 0.67287 1.00000
O4 O 0.19776 0.28458 0.81352 1.00000
O5 O 0.19844 0.91395 0.07294 1.00000
O6 O 0.80156 0.08605 0.92706 1.00000
O7 O 0.80693 0.82700 0.43725 1.00000
O8 O 0.19482 0.67144 0.55801 1.00000
O9 O 0.79700 0.19622 0.18613 1.00000
O10 O 0.18996 0.03304 0.32198 1.00000
O11 O 0.81004 0.96696 0.67802 1.00000
O12 O 0.20300 0.80378 0.81387 1.00000
O13 O 0.79299 0.58301 0.93752 1.00000
O14 O 0.80518 0.32856 0.44199 1.00000
O15 O 0.20701 0.41699 0.06248 1.00000
O16 O 0.19307 0.17300 0.56275 1.00000
