Fe3O
Traditional Materials TRAMP-ID: mp-1184320 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Fe3O
MP-ID
mp-1184320
Elements
2
Sites
8
Density
5.8811
g/cm³
Volume
103.64
ų
Cell a
5.1094
Å
Cell b
5.1094
Å
Cell c
4.5843
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.07 | 4.4249 | 11.2 | (1,0,-1,0) |
| 28.03 | 3.1837 | 16.0 | (1,0,-1,1) |
| 35.13 | 2.5547 | 6.9 | (2,-1,-1,0) |
| 39.31 | 2.2921 | 35.2 | (0,0,0,2) |
| 40.79 | 2.2124 | 23.5 | (2,0,-2,0) |
| 44.52 | 2.0353 | 1.9 | (1,0,-1,2) |
| 45.52 | 1.9925 | 100.0 | (2,0,-2,1) |
| 53.73 | 1.7061 | 4.1 | (2,-1,-1,2) |
| 57.93 | 1.5919 | 15.0 | (2,0,-2,2) |
| 58.77 | 1.5712 | 6.3 | (3,-1,-2,1) |
| 64.52 | 1.4444 | 1.5 | (1,0,-1,3) |
| 74.25 | 1.2774 | 8.7 | (4,-2,-2,0) |
| 74.25 | 1.2774 | 4.4 | (2,2,-4,0) |
| 75.63 | 1.2573 | 18.7 | (2,0,-2,3) |
| 81.13 | 1.1855 | 1.5 | (4,-1,-3,1) |
| 84.55 | 1.1461 | 3.0 | (0,0,0,4) |
| 86.22 | 1.1281 | 2.1 | (3,-1,-2,3) |
| 87.41 | 1.1158 | 11.1 | (4,-2,-2,2) |
| 87.41 | 1.1158 | 5.5 | (2,2,-4,2) |
| 88.36 | 1.1062 | 1.3 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.77019
eV/atom
Energy/atom
-6.81931
eV/atom
Energy above Hull
1.5110
eV/atom
Uncorrected Energy
-4.9556
eV/atom
Volume/atom
12.96
ų
c/a Ratio
0.8972
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.9228
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.192220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184320
Reference Citation
The crystal structure and related material properties of Fe3O were obtained from the Materials Project database (MP-ID: mp-1184320, 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_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939040
_cell_length_b 5.10939040
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64319029
_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 0.83735700 0.16264300 0.75000000 1.0
Fe Fe1 1 0.32528500 0.16264300 0.75000000 1.0
Fe Fe2 1 0.83735700 0.67471500 0.75000000 1.0
Fe Fe3 1 0.16264300 0.83735700 0.25000000 1.0
Fe Fe4 1 0.67471500 0.83735700 0.25000000 1.0
Fe Fe5 1 0.16264300 0.32528500 0.25000000 1.0
O O6 1 0.66666700 0.33333300 0.25000000 1.0
O O7 1 0.33333300 0.66666700 0.75000000 1.0
