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Fe4O13

Alexandria ALEX

Alex-ID: agm005235899 · Space group: Immm (#71)

Basic Information

Formula
Fe4O13
Alex-ID
agm005235899
Elements
2
Sites
17
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.66
ų
Cell a
6.5103
Å
Cell b
6.5103
Å
Cell c
6.5103
Å
α angle
121.76
°
β angle
106.14
°
γ angle
101.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4O13
Fe
4.00 · 23.5%
O
13.00 · 76.5%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
-0.8389
eV/atom
Corrected total energy
-112.5693
eV
Raw total energy
-92.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
9.7871
Total magnetisation
22.7452
μB

Additional Information

Prototype ID

A4B13_5_spg71

Decomposition

FeO4 Fe2O3

Computed at

2023-05-07 12:07:55.229990

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: agm005235899).

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 agm005235899
data_agm005235899
_cell_length_a     6.51034
_cell_length_b     6.51034
_cell_length_c     6.51034
_cell_angle_alpha  121.76321
_cell_angle_beta   106.14312
_cell_angle_gamma  101.27699
_cell_volume       204.66021
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72254 0.39371 0.11624 1.00000
  O2 O 0.72254 0.60629 0.32883 1.00000
  O3 O 0.27746 0.39371 0.67117 1.00000
  O4 O 0.27746 0.60629 0.88376 1.00000
  O5 O 0.00353 0.17416 0.82936 1.00000
  O6 O 0.65520 0.82584 0.82936 1.00000
  O7 O 0.99647 0.82584 0.17064 1.00000
  O8 O 0.34480 0.17416 0.17064 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.22559 0.61524 0.38965 1.00000
  O11 O 0.77441 0.38476 0.61035 1.00000
  O12 O 0.77441 0.16406 0.38965 1.00000
  O13 O 0.22559 0.83594 0.61035 1.00000
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