Mn3O4
Traditional Materials TRAMP-ID: mp-638270 · Space group: Pm (#6)
Basic Information
Formula
Mn3O4
MP-ID
mp-638270
Elements
2
Sites
28
Density
3.7467
g/cm³
Volume
405.64
ų
Cell a
3.1601
Å
Cell b
10.5819
Å
Cell c
12.1303
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.36 | 10.5819 | 2.5 | (0,1,0) |
| 14.60 | 6.0651 | 86.1 | (0,0,2) |
| 16.76 | 5.2910 | 93.3 | (0,2,0) |
| 18.29 | 4.8505 | 100.0 | (0,2,1) |
| 18.30 | 4.8489 | 99.7 | (0,2,-1) |
| 22.29 | 3.9879 | 25.8 | (0,2,2) |
| 22.30 | 3.9862 | 24.8 | (0,2,-2) |
| 23.56 | 3.7765 | 2.2 | (0,1,-3) |
| 25.25 | 3.5273 | 2.0 | (0,3,0) |
| 27.76 | 3.2134 | 8.8 | (0,2,3) |
| 27.77 | 3.2120 | 9.0 | (0,2,-3) |
| 29.45 | 3.0326 | 76.5 | (0,0,4) |
| 29.50 | 3.0280 | 34.3 | (1,1,0) |
| 30.43 | 2.9379 | 16.4 | (1,1,1) |
| 30.43 | 2.9378 | 16.7 | (1,1,-1) |
| 33.06 | 2.7093 | 20.4 | (1,1,2) |
| 33.07 | 2.7090 | 20.6 | (1,1,-2) |
| 33.88 | 2.6455 | 9.3 | (0,4,0) |
| 34.70 | 2.5850 | 7.3 | (0,4,1) |
| 34.71 | 2.5845 | 7.4 | (0,4,-1) |
| 37.07 | 2.4252 | 18.0 | (0,4,2) |
| 37.08 | 2.4245 | 18.4 | (0,4,-2) |
| 37.09 | 2.4239 | 24.3 | (1,1,3) |
| 37.10 | 2.4236 | 24.6 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-1.83171
eV/atom
Energy/atom
-8.58570
eV/atom
Energy above Hull
0.2187
eV/atom
Uncorrected Energy
-7.4783
eV/atom
Volume/atom
14.49
ų
c/a Ratio
3.8385
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
51.9995
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.128190
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
0.507
Family
Binary Alloy
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638270
Reference Citation
The crystal structure and related material properties of Mn3O4 were obtained from the Materials Project database (MP-ID: mp-638270, 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_Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16011600
_cell_length_b 10.58193400
_cell_length_c 12.13025614
_cell_angle_alpha 89.97518337
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O4
_chemical_formula_sum 'Mn12 O16'
_cell_volume 405.63741263
_cell_formula_units_Z 4
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
Mn Mn0 1 0.00000000 0.12438900 0.04641700 1.0
Mn Mn1 1 0.00000000 0.97729100 0.74984100 1.0
Mn Mn2 1 0.00000000 0.37574900 0.96198800 1.0
Mn Mn3 1 0.50000000 0.62529100 0.03475600 1.0
Mn Mn4 1 0.00000000 0.11991600 0.45198900 1.0
Mn Mn5 1 0.50000000 0.88021200 0.54867800 1.0
Mn Mn6 1 0.50000000 0.88146600 0.95530300 1.0
Mn Mn7 1 0.50000000 0.62585000 0.46313800 1.0
Mn Mn8 1 0.50000000 0.03277600 0.25137000 1.0
Mn Mn9 1 0.00000000 0.37387300 0.52999600 1.0
Mn Mn10 1 0.50000000 0.43805000 0.75123300 1.0
Mn Mn11 1 0.00000000 0.54602100 0.24820900 1.0
O O12 1 0.50000000 0.00929400 0.09674800 1.0
O O13 1 0.50000000 0.47570600 0.59725500 1.0
O O14 1 0.00000000 0.75309400 0.99379100 1.0
O O15 1 0.00000000 0.75148900 0.50839700 1.0
O O16 1 0.50000000 0.48524500 0.90212900 1.0
O O17 1 0.50000000 0.63900900 0.24862800 1.0
O O18 1 0.00000000 0.12890200 0.25448900 1.0
O O19 1 0.00000000 0.99737200 0.90541800 1.0
O O20 1 0.00000000 0.51568800 0.40340900 1.0
O O21 1 0.00000000 0.51485100 0.09394200 1.0
O O22 1 0.50000000 0.00263000 0.40462200 1.0
O O23 1 0.00000000 0.34495200 0.76036400 1.0
O O24 1 0.00000000 0.99956500 0.59515200 1.0
O O25 1 0.50000000 0.88145400 0.74751400 1.0
O O26 1 0.50000000 0.24876200 0.48743200 1.0
O O27 1 0.50000000 0.25110100 0.00779200 1.0
