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FeO4

Alexandria ALEX

Alex-ID: agm002229151 · Space group: P2/m (#10)

Basic Information

Formula
FeO4
Alex-ID
agm002229151
Elements
2
Sites
5
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
60.01
ų
Cell a
3.1888
Å
Cell b
3.7817
Å
Cell c
5.9150
Å
α angle
87.53
°
β angle
57.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeO4
Fe
1.00 · 20.0%
O
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9305
eV/atom
Corrected total energy
-32.9481
eV
Raw total energy
-27.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
1.8008
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4_197_spg2

Decomposition

Fe2O3 FeO8

Computed at

2018-06-26 10:45:36

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: agm002229151).

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 agm002229151
data_agm002229151
_cell_length_a     3.18878
_cell_length_b     3.78169
_cell_length_c     5.91498
_cell_angle_alpha  87.53340
_cell_angle_beta   57.38957
_cell_angle_gamma  89.99574
_cell_volume       60.00559
_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 0.79988 0.00003 0.00001 1.00000
  O1 O 0.20795 0.87374 0.59167 1.00000
  O2 O 0.36702 0.33904 0.93287 1.00000
  O3 O 0.39221 0.12628 0.40831 1.00000
  O4 O 0.23295 0.66100 0.06709 1.00000
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