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Fe3O4

Traditional Materials TRA

MP-ID: mp-611817 · Space group: F-43m (#216)

Basic Information

Formula
Fe3O4
MP-ID
mp-611817
Elements
2
Sites
14
Density
4.0855
g/cm³
Volume
188.21
ų
Cell a
6.4326
Å
Cell b
6.4326
Å
Cell c
6.4326
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 22)
2θd (Å)Ihkl
16.88 5.2522 100.0 (1,1,1)
19.52 4.5486 12.0 (1,1,0)
27.74 3.2163 41.5 (2,1,1)
32.65 2.7429 25.2 (2,2,1)
34.14 2.6261 16.6 (2,2,2)
39.63 2.2743 18.0 (2,2,0)
43.36 2.0870 15.5 (3,2,2)
44.54 2.0342 30.4 (3,2,1)
49.06 1.8569 22.7 (3,3,2)
52.25 1.7507 25.6 (3,3,3)
57.29 1.6082 40.6 (4,2,2)
60.18 1.5377 5.9 (4,3,2)
61.12 1.5162 10.7 (4,3,3)
64.82 1.4384 1.6 (4,3,1)
68.41 1.3714 5.6 (4,4,2)
71.91 1.3131 1.4 (4,4,4)
74.48 1.2739 10.3 (5,3,3)
78.72 1.2157 12.7 (5,4,3)
81.22 1.1843 6.3 (5,4,4)
85.37 1.1371 3.7 (4,4,0)
87.84 1.1114 4.6 (5,5,3)
88.66 1.1032 8.2 (5,5,4)
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Energy Properties

Formation Energy/atom
-0.93961
eV/atom
Energy/atom
-7.39703
eV/atom
Energy above Hull
0.7030
eV/atom
Uncorrected Energy
-6.0376
eV/atom
Volume/atom
13.44
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
23.9997
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.127510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Binary Alloy
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-611817
Reference Citation

The crystal structure and related material properties of Fe3O4 were obtained from the Materials Project database (MP-ID: mp-611817, 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_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43263524
_cell_length_b   6.43263524
_cell_length_c   6.43263524
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3O4
_chemical_formula_sum   'Fe6 O8'
_cell_volume   188.21393700
_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  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.10386900  0.10386900  0.10386900  1.0
  Fe  Fe3  1  0.68839300  0.10386900  0.10386900  1.0
  Fe  Fe4  1  0.10386900  0.10386900  0.68839300  1.0
  Fe  Fe5  1  0.10386900  0.68839300  0.10386900  1.0
  O  O6  1  0.36008700  0.36008700  0.36008700  1.0
  O  O7  1  0.36008700  0.91973800  0.36008700  1.0
  O  O8  1  0.36008700  0.36008700  0.91973800  1.0
  O  O9  1  0.91973800  0.36008700  0.36008700  1.0
  O  O10  1  0.36670700  0.87776400  0.87776400  1.0
  O  O11  1  0.87776400  0.87776400  0.87776400  1.0
  O  O12  1  0.87776400  0.36670700  0.87776400  1.0
  O  O13  1  0.87776400  0.87776400  0.36670700  1.0
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