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Fe(HO)3

Alexandria ALEX

Alex-ID: agm079771637 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Fe(HO)3
Alex-ID
agm079771637
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
218.27
ų
Cell a
6.0209
Å
Cell b
6.0209
Å
Cell c
6.0209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HO)3
Fe
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-1.4638
eV/atom
Corrected total energy
-173.2131
eV
Raw total energy
-153.8536
eV

Electronic Structure

Indirect band gap
2.2593
eV
Direct band gap
2.2593
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9991
μB

Additional Information

Prototype ID

AB3C3_2850_spg212

Decomposition

FeHO2 H2O

Computed at

2025-02-05 08:47:48

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: agm079771637).

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 agm079771637
data_agm079771637
_cell_length_a     6.02090
_cell_length_b     6.02090
_cell_length_c     6.02090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.26513
_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 0.08802 0.08802 0.08802 1.00000
  Fe2 Fe 0.41198 0.91198 0.58802 1.00000
  Fe3 Fe 0.91198 0.58802 0.41198 1.00000
  Fe4 Fe 0.58802 0.41198 0.91198 1.00000
  H1 H 0.99748 0.42272 0.79524 1.00000
  H2 H 0.50252 0.57728 0.29524 1.00000
  H3 H 0.00252 0.92272 0.70476 1.00000
  H4 H 0.49748 0.07728 0.20476 1.00000
  H5 H 0.79524 0.99748 0.42272 1.00000
  H6 H 0.29524 0.50252 0.57728 1.00000
  H7 H 0.70476 0.00252 0.92272 1.00000
  H8 H 0.20476 0.49748 0.07728 1.00000
  H9 H 0.42272 0.79524 0.99748 1.00000
  H10 H 0.57728 0.29524 0.50252 1.00000
  H11 H 0.92272 0.70476 0.00252 1.00000
  H12 H 0.07728 0.20476 0.49748 1.00000
  O1 O 0.36753 0.98972 0.25273 1.00000
  O2 O 0.13247 0.01028 0.75273 1.00000
  O3 O 0.63247 0.48972 0.24727 1.00000
  O4 O 0.86753 0.51028 0.74727 1.00000
  O5 O 0.25273 0.36753 0.98972 1.00000
  O6 O 0.75273 0.13247 0.01028 1.00000
  O7 O 0.24727 0.63247 0.48972 1.00000
  O8 O 0.74727 0.86753 0.51028 1.00000
  O9 O 0.98972 0.25273 0.36753 1.00000
  O10 O 0.01028 0.75273 0.13247 1.00000
  O11 O 0.48972 0.24727 0.63247 1.00000
  O12 O 0.51028 0.74727 0.86753 1.00000
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