FeO2
Traditional Materials TRAMP-ID: mp-821313 · Space group: P-3m1 (#164)
Basic Information
Formula
FeO2
MP-ID
mp-821313
Elements
2
Sites
3
Density
3.8986
g/cm³
Volume
37.42
ų
Cell a
2.9914
Å
Cell b
2.9914
Å
Cell c
4.8281
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.38 | 4.8281 | 100.0 | (0,0,0,1) |
| 34.62 | 2.5906 | 21.3 | (1,0,-1,0) |
| 37.25 | 2.4141 | 3.4 | (0,0,0,2) |
| 39.48 | 2.2828 | 58.9 | (1,0,-1,1) |
| 51.76 | 1.7661 | 36.7 | (1,0,-1,2) |
| 57.24 | 1.6094 | 1.1 | (0,0,0,3) |
| 62.05 | 1.4957 | 14.4 | (2,-1,-1,0) |
| 65.31 | 1.4287 | 14.7 | (2,-1,-1,1) |
| 68.66 | 1.3671 | 13.9 | (1,0,-1,3) |
| 73.05 | 1.2953 | 1.6 | (2,0,-2,0) |
| 74.65 | 1.2714 | 3.1 | (2,-1,-1,2) |
| 76.08 | 1.2511 | 6.9 | (2,0,-2,1) |
| 79.39 | 1.2070 | 1.3 | (0,0,0,4) |
| 84.97 | 1.1414 | 7.2 | (2,0,-2,2) |
| 89.44 | 1.0956 | 2.0 | (2,-1,-1,3) |
| 89.60 | 1.0941 | 4.5 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
-1.14801
eV/atom
Energy/atom
-7.26999
eV/atom
Energy above Hull
0.2746
eV/atom
Uncorrected Energy
-6.0600
eV/atom
Volume/atom
12.47
ų
c/a Ratio
1.6140
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0002
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.106910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.440
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-821313
Reference Citation
The crystal structure and related material properties of FeO2 were obtained from the Materials Project database (MP-ID: mp-821313, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99137994
_cell_length_b 2.99137994
_cell_length_c 4.82809000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999861
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeO2
_chemical_formula_sum 'Fe1 O2'
_cell_volume 37.41529279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.50000000 1.0
O O1 1 0.66666700 0.33333300 0.69980300 1.0
O O2 1 0.33333300 0.66666700 0.30019700 1.0
