Navigation

HEAS Data Platform · Materials Science Database

Fe2O3

Traditional Materials TRA

MP-ID: mp-1078361 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
Fe2O3
MP-ID
mp-1078361
Elements
2
Sites
10
Density
5.3009
g/cm³
Volume
100.05
ų
Cell a
4.9755
Å
Cell b
4.9755
Å
Cell c
7.3118
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
146.45
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
30.83 2.9002 100.0 (1,-1,2)
32.56 2.7501 18.7 (1,0,0)
34.86 2.5740 16.4 (1,0,1)
37.77 2.3818 12.6 (2,-2,0)
41.07 2.1977 8.4 (1,0,2)
41.62 2.1698 7.2 (1,-1,3)
42.43 2.1303 20.9 (2,-1,0)
44.29 2.0452 37.7 (2,-1,1)
49.52 1.8406 26.6 (2,-1,2)
49.89 1.8280 15.1 (0,0,4)
50.00 1.8240 20.8 (1,0,3)
57.45 1.6040 8.5 (2,-1,3)
58.09 1.5879 3.8 (3,-2,0)
59.58 1.5517 11.6 (3,-2,1)
60.85 1.5223 12.0 (1,0,4)
63.92 1.4565 16.2 (3,-3,2)
63.92 1.4564 10.1 (3,-2,2)
64.23 1.4501 11.3 (2,-2,4)
64.93 1.4362 10.5 (1,1,0)
67.52 1.3872 3.1 (2,-1,4)
70.82 1.3304 1.6 (3,-2,3)
73.32 1.2912 1.6 (1,0,5)
73.60 1.2870 13.9 (2,0,2)
77.63 1.2299 3.3 (3,-1,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.47064
eV/atom
Energy/atom
-7.82743
eV/atom
Energy above Hull
0.2365
eV/atom
Uncorrected Energy
-6.5128
eV/atom
Volume/atom
10.00
ų
c/a Ratio
1.4696

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.0006
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.199910
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
0.429
Family
Binary Alloy
Matrix Element
O · 0.600

Related Tasks

Related computation task IDs (5)
aaadmuqf aaadsbwe aaaegdgg aaaeumud aaafsslu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078361
Reference Citation

The crystal structure and related material properties of Fe2O3 were obtained from the Materials Project database (MP-ID: mp-1078361, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97546590
_cell_length_b   4.97546590
_cell_length_c   7.31178600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.44572813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O3
_chemical_formula_sum   'Fe4 O6'
_cell_volume   100.04637464
_cell_formula_units_Z   2
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
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.75105300  0.24894700  0.25000000  1.0
  Fe  Fe3  1  0.24894700  0.75105300  0.75000000  1.0
  O  O4  1  0.10281400  0.89718600  0.25000000  1.0
  O  O5  1  0.89718600  0.10281400  0.75000000  1.0
  O  O6  1  0.36101000  0.63899000  0.42466700  1.0
  O  O7  1  0.63899000  0.36101000  0.57533300  1.0
  O  O8  1  0.36101000  0.63899000  0.07533300  1.0
  O  O9  1  0.63899000  0.36101000  0.92466700  1.0
Get direct link