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FeHO2

Alexandria ALEX

Alex-ID: agm005273657 · Space group: Pnma (#62)

Basic Information

Formula
FeHO2
Alex-ID
agm005273657
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
161.47
ų
Cell a
3.3788
Å
Cell b
5.9674
Å
Cell c
8.0085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHO2
H
4.00 · 25.0%
Fe
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-1.4903
eV/atom
Corrected total energy
-110.3207
eV
Raw total energy
-93.7704
eV

Electronic Structure

Indirect band gap
0.9654
eV
Direct band gap
0.9654
eV
DOS at Fermi level
-0.0093
Total magnetisation
19.9976
μB

Additional Information

Prototype ID

ABC2_7490_spg62

Decomposition

FeHO2

Computed at

2022-12-02 11:28:56

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: agm005273657).

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 agm005273657
data_agm005273657
_cell_length_a     3.37880
_cell_length_b     5.96745
_cell_length_c     8.00853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.47439
_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
  H1 H 0.25000 0.52206 0.50875 1.00000
  H2 H 0.25000 0.97794 0.00875 1.00000
  H3 H 0.75000 0.47794 0.49125 1.00000
  H4 H 0.75000 0.02206 0.99125 1.00000
  Fe1 Fe 0.25000 0.77139 0.73893 1.00000
  Fe2 Fe 0.25000 0.72861 0.23893 1.00000
  Fe3 Fe 0.75000 0.22861 0.26107 1.00000
  Fe4 Fe 0.75000 0.27139 0.76107 1.00000
  O1 O 0.25000 0.05811 0.27621 1.00000
  O2 O 0.25000 0.44189 0.77621 1.00000
  O3 O 0.75000 0.94189 0.72379 1.00000
  O4 O 0.75000 0.55811 0.22379 1.00000
  O5 O 0.25000 0.68573 0.49321 1.00000
  O6 O 0.25000 0.81427 0.99321 1.00000
  O7 O 0.75000 0.31427 0.50679 1.00000
  O8 O 0.75000 0.18573 0.00679 1.00000
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