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Fe5(HO)2

Alexandria ALEX

Alex-ID: agm007354622 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(HO)2
Alex-ID
agm007354622
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.42
ų
Cell a
5.2121
Å
Cell b
5.2121
Å
Cell c
7.1944
Å
α angle
75.67
°
β angle
75.67
°
γ angle
38.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(HO)2
Fe
5.00 · 55.6%
H
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.6113
eV/atom
Formation energy
-0.2230
eV/atom
Corrected total energy
-60.7159
eV
Raw total energy
-45.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
1.5975
Total magnetisation
18.3332
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Fe(HO)2 Fe

Computed at

2024-03-05 08:50:34.825298

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: agm007354622).

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 agm007354622
data_agm007354622
_cell_length_a     5.21208
_cell_length_b     5.21208
_cell_length_c     7.19436
_cell_angle_alpha  75.67002
_cell_angle_beta   75.67002
_cell_angle_gamma  38.89658
_cell_volume       118.41722
_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 0.79712 0.79712 0.30255 1.00000
  Fe2 Fe 0.20288 0.20288 0.69745 1.00000
  Fe3 Fe 0.89500 0.89500 0.91211 1.00000
  Fe4 Fe 0.10500 0.10500 0.08789 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.30141 0.30141 0.90660 1.00000
  H2 H 0.69859 0.69859 0.09340 1.00000
  O1 O 0.80581 0.80581 0.62209 1.00000
  O2 O 0.19419 0.19419 0.37791 1.00000
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