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Fe5O8

Alexandria ALEX

Alex-ID: agm005247327 · Space group: F-43m (#216)

Basic Information

Formula
Fe5O8
Alex-ID
agm005247327
Elements
2
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
137.02
ų
Cell a
5.7867
Å
Cell b
5.7867
Å
Cell c
5.7867
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5O8
Fe
5.00 · 38.5%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.5933
eV/atom
Formation energy
-1.1668
eV/atom
Corrected total energy
-97.1477
eV
Raw total energy
-77.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3678
Total magnetisation
10.0014
μB

Additional Information

Prototype ID

A5B8_6_spg216

Decomposition

FeO4 Fe2O3

Computed at

2023-05-06 14:00:32.014494

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: agm005247327).

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 agm005247327
data_agm005247327
_cell_length_a     5.78667
_cell_length_b     5.78667
_cell_length_c     5.78667
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       137.01588
_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
  Fe1 Fe 0.63844 0.12052 0.12052 1.00000
  Fe2 Fe 0.12052 0.63844 0.12052 1.00000
  Fe3 Fe 0.12052 0.12052 0.12052 1.00000
  Fe4 Fe 0.12052 0.12052 0.63844 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.90619 0.36460 0.36460 1.00000
  O2 O 0.36460 0.90619 0.36460 1.00000
  O3 O 0.36460 0.36460 0.36460 1.00000
  O4 O 0.36460 0.36460 0.90619 1.00000
  O5 O 0.33314 0.88895 0.88895 1.00000
  O6 O 0.88895 0.33314 0.88895 1.00000
  O7 O 0.88895 0.88895 0.88895 1.00000
  O8 O 0.88895 0.88895 0.33314 1.00000
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