Mn2O4
Mn2O4 has a DFT band gap of 0.54–1.94 eV across 57 reported structures in 25 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mn2O4, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.54–1.94 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
57
4 databases, 25 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mn2O4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.54 | 0.0000 | -8.175 | 5.00 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0157 | -8.159 | 4.82 |
| I4/m (No. 87) | tetragonal | 1.15 | 0.0167 | -8.158 | 4.28 |
| P42/m (No. 84) | tetragonal | 1.02 | 0.0361 | -8.139 | 3.49 |
| P2/m (No. 10) | monoclinic | 0.98 | 0.0361 | -8.139 | 3.49 |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0409 | -8.134 | 4.70 |
| P63mc (No. 186) | hexagonal | 0.87 | 0.0453 | -8.130 | 4.83 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0464 | -8.129 | 5.20 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0465 | -8.129 | 5.22 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0598 | -8.115 | 4.44 |
| R-3m (No. 166) | trigonal | 1.58 | 0.0609 | -8.114 | 4.46 |
| P-3m1 (No. 164) | trigonal | 1.52 | 0.0636 | -8.112 | 4.44 |
Reference
Frequently Asked Questions
Common questions about Mn2O4, answered from cross-validated data.
What is the band gap of Mn2O4?
Mn2O4 has a DFT-computed band gap of 0.54–1.94 eV across 57 reported structures.
More questions
Is Mn2O4 a metal, semiconductor, or insulator?
With a band gap up to 1.94 eV it is a semiconductor.
Is Mn2O4 thermodynamically stable?
Yes — Mn2O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mn2O4?
The lowest-energy reported polymorph of Mn2O4 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Mn2O4?
The computed density of the ground-state structure of Mn2O4 is 5.00 g/cm³.
How many polymorphs of Mn2O4 are known?
57 structures of Mn2O4 are reported across 4 databases, spanning 25 distinct space groups.
What elements does Mn2O4 contain?
Mn2O4 contains Mn and O (2 elements).
Where does the data for Mn2O4 come from?
Mn2O4 data is cross-referenced from materials_project.
Explore
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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