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Na4MgFe3O8

Alexandria ALEX

Alex-ID: agm010318706 · Space group: C2/m (#12)

Basic Information

Formula
Na4MgFe3O8
Alex-ID
agm010318706
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.28
ų
Cell a
5.7131
Å
Cell b
5.7131
Å
Cell c
10.5324
Å
α angle
80.81
°
β angle
99.19
°
γ angle
148.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgFe3O8
Na
4.00 · 25.0%
Mg
1.00 · 6.3%
Fe
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.9888
eV/atom
Corrected total energy
-103.7449
eV
Raw total energy
-89.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
5.3386
Total magnetisation
13.9991
μB

Additional Information

Prototype ID

AB3C4D8_103_spg2

Decomposition

Na4FeO4 Na3O4 NaFeO2 MgO

Computed at

2025-01-19 01:28:27

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: agm010318706).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010318706
data_agm010318706
_cell_length_a     5.71307
_cell_length_b     5.71307
_cell_length_c     10.53237
_cell_angle_alpha  80.81485
_cell_angle_beta   99.18515
_cell_angle_gamma  148.86606
_cell_volume       175.28445
_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 0.25066 0.74934 0.12540 1.00000
  Na2 Na 0.74934 0.25066 0.87460 1.00000
  Na3 Na 0.24928 0.75072 0.62362 1.00000
  Na4 Na 0.75072 0.24928 0.37638 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00099 0.99901 0.25470 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.99901 0.00099 0.74530 1.00000
  O1 O 0.09910 0.90090 0.93245 1.00000
  O2 O 0.60136 0.39864 0.68938 1.00000
  O3 O 0.10113 0.89887 0.42481 1.00000
  O4 O 0.60015 0.39985 0.18075 1.00000
  O5 O 0.89887 0.10113 0.57519 1.00000
  O6 O 0.39864 0.60136 0.31062 1.00000
  O7 O 0.90090 0.09910 0.06755 1.00000
  O8 O 0.39985 0.60015 0.81925 1.00000
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