Na2FeO4

Alexandria ALEX

Alex-ID: agm005269282 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula

Na2FeO4

Alex-ID

agm005269282

Elements

Sites

Space group

Pnnm (#58)

Crystal system

orthorhombic

Volume

408.91

Å³

Cell a

7.8481

Cell b

8.7152

Cell c

5.9784

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2FeO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2376

eV/atom

Formation energy

-1.3863

eV/atom

Corrected total energy

-162.5506

Raw total energy

-140.3820

Electronic Structure

Indirect band gap

1.2431

Direct band gap

1.2431

DOS at Fermi level

-0.0014

Total magnetisation

7.9787

μB

Additional Information

Prototype ID

AB2C4_2517_spg58

Decomposition

NaFeO2 Na3O4 NaO4

Computed at

2023-05-12 01:51:28.270899

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269282).

Reference

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

BibTeX

@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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005269282
data_agm005269282
_cell_length_a     7.84813
_cell_length_b     8.71518
_cell_length_c     5.97843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.91237
_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 0.74115 0.50000 0.00000 1.00000
  Na2 Na 0.25885 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.68308 0.38238 1.00000
  Na4 Na 0.50000 0.18308 0.11762 1.00000
  Na5 Na 0.75885 0.00000 0.50000 1.00000
  Na6 Na 0.24115 0.00000 0.50000 1.00000
  Na7 Na 0.50000 0.81692 0.88238 1.00000
  Na8 Na 0.00000 0.31692 0.61762 1.00000
  Fe1 Fe 0.00000 0.24732 0.12553 1.00000
  Fe2 Fe 0.50000 0.74732 0.37447 1.00000
  Fe3 Fe 0.50000 0.25268 0.62553 1.00000
  Fe4 Fe 0.00000 0.75268 0.87447 1.00000
  O1 O 0.82941 0.23582 0.96285 1.00000
  O2 O 0.17059 0.23582 0.96285 1.00000
  O3 O 0.50000 0.61663 0.17168 1.00000
  O4 O 0.00000 0.42349 0.24144 1.00000
  O5 O 0.50000 0.92349 0.25856 1.00000
  O6 O 0.00000 0.11663 0.32832 1.00000
  O7 O 0.67059 0.73582 0.53715 1.00000
  O8 O 0.32941 0.73582 0.53715 1.00000
  O9 O 0.67059 0.26418 0.46285 1.00000
  O10 O 0.32941 0.26418 0.46285 1.00000
  O11 O 0.00000 0.88337 0.67168 1.00000
  O12 O 0.50000 0.07651 0.74144 1.00000
  O13 O 0.00000 0.57651 0.75856 1.00000
  O14 O 0.50000 0.38337 0.82832 1.00000
  O15 O 0.82941 0.76418 0.03715 1.00000
  O16 O 0.17059 0.76418 0.03715 1.00000

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