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Fe2O3

Traditional Materials TRA

MP-ID: mp-557546 · Space group: P3 (#143)

Basic Information

Formula
Fe2O3
MP-ID
mp-557546
Elements
2
Sites
30
Density
4.1346
g/cm³
Volume
384.80
ų
Cell a
5.4354
Å
Cell b
5.4354
Å
Cell c
15.0400
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.88 15.0400 100.0 (0,0,0,1)
11.77 7.5200 34.4 (0,0,0,2)
17.69 5.0133 1.9 (0,0,0,3)
18.85 4.7072 50.0 (1,0,-1,0)
19.76 4.4923 14.9 (1,0,-1,1)
22.28 3.9900 12.3 (1,-1,0,2)
22.28 3.9900 24.6 (1,0,-1,2)
23.66 3.7600 19.8 (0,0,0,4)
25.96 3.4316 22.2 (1,0,-1,3)
29.70 3.0080 1.0 (0,0,0,5)
30.43 2.9378 34.2 (1,0,-1,4)
33.51 2.6744 45.3 (2,-1,-1,1)
33.51 2.6744 22.7 (1,1,-2,1)
35.11 2.5559 87.4 (2,-1,-1,2)
35.41 2.5347 3.3 (1,0,-1,5)
35.82 2.5067 27.9 (0,0,0,6)
37.65 2.3892 24.0 (2,-1,-1,3)
37.65 2.3892 12.0 (1,1,-2,3)
38.24 2.3536 3.2 (2,-2,0,0)
38.24 2.3536 6.3 (2,0,-2,0)
38.72 2.3253 2.4 (2,0,-2,1)
40.78 2.2125 12.4 (1,0,-1,6)
40.98 2.2026 30.1 (2,-1,-1,4)
42.43 2.1305 1.0 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
-1.17929
eV/atom
Energy/atom
-7.53608
eV/atom
Energy above Hull
0.5278
eV/atom
Uncorrected Energy
-6.2215
eV/atom
Volume/atom
12.83
ų
c/a Ratio
2.7671

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
55.1335
μB
Mag. Ordering
FM
Mag. Sites
30
Magnetization/Volume
0.143280
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-557546
Reference Citation

The crystal structure and related material properties of Fe2O3 were obtained from the Materials Project database (MP-ID: mp-557546, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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   5.43536460
_cell_length_b   5.43536460
_cell_length_c   15.04000100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O3
_chemical_formula_sum   'Fe12 O18'
_cell_volume   384.80067779
_cell_formula_units_Z   6
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  0.99231800  0.69406900  0.77175400  1.0
  Fe  Fe1  1  0.30593100  0.29824900  0.77175400  1.0
  Fe  Fe2  1  0.70175100  0.00768200  0.77175400  1.0
  Fe  Fe3  1  0.35547300  0.04225200  0.26952400  1.0
  Fe  Fe4  1  0.95774800  0.31322100  0.26952400  1.0
  Fe  Fe5  1  0.68677900  0.64452700  0.26952400  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.08981600  1.0
  Fe  Fe7  1  0.33333300  0.66666700  0.91897100  1.0
  Fe  Fe8  1  0.33333300  0.66666700  0.42694900  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.06938900  1.0
  Fe  Fe10  1  0.66666700  0.33333300  0.95839600  1.0
  Fe  Fe11  1  0.33333300  0.66666700  0.59837500  1.0
  O  O12  1  0.04070900  0.32100500  0.14884200  1.0
  O  O13  1  0.67899500  0.71970300  0.14884200  1.0
  O  O14  1  0.28029700  0.95929100  0.14884200  1.0
  O  O15  1  0.01036100  0.66524800  0.99875100  1.0
  O  O16  1  0.65488600  0.98963900  0.99875100  1.0
  O  O17  1  0.33475200  0.34511400  0.99875100  1.0
  O  O18  1  0.32167600  0.35480700  0.65772300  1.0
  O  O19  1  0.64519300  0.96686900  0.65772300  1.0
  O  O20  1  0.03313100  0.67832400  0.65772300  1.0
  O  O21  1  0.60002500  0.66357200  0.48521300  1.0
  O  O22  1  0.06354700  0.39997500  0.48521300  1.0
  O  O23  1  0.33642800  0.93645300  0.48521300  1.0
  O  O24  1  0.36467500  0.00292100  0.83234000  1.0
  O  O25  1  0.99707900  0.36175400  0.83234000  1.0
  O  O26  1  0.63824600  0.63532500  0.83234000  1.0
  O  O27  1  0.03851100  0.67842800  0.31525300  1.0
  O  O28  1  0.63991800  0.96148900  0.31525300  1.0
  O  O29  1  0.32157200  0.36008200  0.31525300  1.0
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