Fe3O4
传统材料 TRAMP-ID: mp-31770 · Space group: Imma (#74)
Basic Information
Formula
Fe3O4
MP-ID
mp-31770
Elements
2
Sites
14
Density
4.9025
g/cm³
Volume
156.85
ų
Cell a
6.0722
Å
Cell b
6.0848
Å
Cell c
6.0486
Å
α Angle
60.10
°
β Angle
59.26
°
γ Angle
59.66
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.85 | 4.9684 | 13.6 | (0,1,0) |
| 17.86 | 4.9669 | 13.5 | (1,1,1) |
| 18.04 | 4.9185 | 33.4 | (0,0,1) |
| 18.04 | 4.9159 | 33.8 | (1,0,0) |
| 29.36 | 3.0423 | 52.8 | (1,2,1) |
| 29.40 | 3.0378 | 51.9 | (0,1,-1) |
| 29.42 | 3.0359 | 51.7 | (2,1,1) |
| 29.54 | 3.0239 | 51.8 | (1,1,2) |
| 29.55 | 3.0234 | 51.8 | (1,-1,0) |
| 29.82 | 2.9963 | 51.6 | (1,0,-1) |
| 34.55 | 2.5958 | 91.5 | (1,2,0) |
| 34.56 | 2.5950 | 91.5 | (2,2,1) |
| 34.57 | 2.5943 | 91.3 | (1,-1,1) |
| 34.58 | 2.5937 | 91.1 | (2,1,2) |
| 34.67 | 2.5873 | 97.6 | (1,0,2) |
| 34.69 | 2.5862 | 97.3 | (2,0,1) |
| 34.79 | 2.5790 | 92.8 | (0,2,1) |
| 34.79 | 2.5790 | 92.8 | (1,2,2) |
| 34.85 | 2.5742 | 99.9 | (1,1,-1) |
| 34.87 | 2.5733 | 100.0 | (2,1,0) |
| 35.08 | 2.5580 | 90.9 | (0,1,2) |
| 35.09 | 2.5575 | 90.8 | (1,-1,-1) |
| 36.16 | 2.4842 | 28.0 | (0,2,0) |
| 36.17 | 2.4835 | 28.1 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.62794
eV/atom
Energy/atom
-8.08535
eV/atom
Energy above Hull
0.0147
eV/atom
Uncorrected Energy
-6.7259
eV/atom
Volume/atom
11.20
ų
c/a Ratio
0.9961
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
6
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.563
Family
Binary Alloy
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31770
Reference Citation
The crystal structure and related material properties of Fe3O4 were obtained from the Materials Project database (MP-ID: mp-31770, 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_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07221623
_cell_length_b 6.08476958
_cell_length_c 6.04861865
_cell_angle_alpha 60.10092980
_cell_angle_beta 59.26280075
_cell_angle_gamma 59.66409828
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volume 156.84709860
_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 0.86937100 0.88096200 0.86725400 1.0
Fe Fe1 1 0.00390200 0.49785800 0.49775400 1.0
Fe Fe2 1 0.50014700 0.49694600 0.49763900 1.0
Fe Fe3 1 0.13308700 0.11774300 0.13013300 1.0
Fe Fe4 1 0.50154000 0.99441700 0.50050700 1.0
Fe Fe5 1 0.50198900 0.49926100 0.99622700 1.0
O O6 1 0.73027600 0.75277300 0.26492400 1.0
O O7 1 0.73565000 0.24768300 0.26938000 1.0
O O8 1 0.25625100 0.24322800 0.26838500 1.0
O O9 1 0.26312300 0.75588100 0.73322700 1.0
O O10 1 0.26675200 0.73342700 0.25998400 1.0
O O11 1 0.73973400 0.75999900 0.73395800 1.0
O O12 1 0.26694300 0.25248800 0.73641800 1.0
O O13 1 0.73123600 0.26733400 0.74421000 1.0
