Fe2O3
Traditional Materials TRAMP-ID: mp-1068212 · Space group: Pm-3m (#221)
Basic Information
Formula
Fe2O3
MP-ID
mp-1068212
Elements
2
Sites
5
Density
4.8766
g/cm³
Volume
54.38
ų
Cell a
3.7885
Å
Cell b
3.7885
Å
Cell c
3.7885
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.48 | 3.7885 | 3.9 | (1,0,0) |
| 33.45 | 2.6789 | 100.0 | (1,1,0) |
| 41.27 | 2.1873 | 8.1 | (1,1,1) |
| 48.03 | 1.8943 | 44.2 | (2,0,0) |
| 59.79 | 1.5467 | 34.9 | (2,1,1) |
| 70.28 | 1.3394 | 23.5 | (2,2,0) |
| 80.10 | 1.1980 | 14.2 | (3,1,0) |
| 84.89 | 1.1423 | 1.5 | (3,1,1) |
| 89.64 | 1.0937 | 7.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.84748
eV/atom
Energy/atom
-7.20427
eV/atom
Energy above Hull
0.8596
eV/atom
Uncorrected Energy
-5.8897
eV/atom
Volume/atom
10.88
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.5502
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.157240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.387
Family
Binary Alloy
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1068212
Reference Citation
The crystal structure and related material properties of Fe2O3 were obtained from the Materials Project database (MP-ID: mp-1068212, 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_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_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 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
