Mn4O4
Mn4O4 has a DFT band gap of 0.18–1.31 eV across 42 reported structures in 13 space groups; its lowest-energy polymorph is orthorhombic (Pmmn (No. 59)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mn4O4, 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.
0.18–1.31 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.
42
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mn4O4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 1.31 | 0.0000 | -9.088 | 5.48 |
| Fm-3m (No. 225) | cubic | 0.18 | 0.0534 | -9.034 | 5.35 |
| Cmc21 (No. 36) | orthorhombic | 0.99 | 0.0554 | -9.032 | 4.23 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0586 | -9.029 | 4.35 |
| F-43m (No. 216) | cubic | 0.01 | 0.1331 | -8.954 | 4.11 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4157 | -8.672 | 2.35 |
| — | — | — | — | — | 4.13 |
| No. 0 | unknown | — | — | — | 1.40 |
| No. 0 | unknown | — | — | — | 1.41 |
| No. 0 | unknown | — | — | — | 1.34 |
| No. 0 | unknown | — | — | — | 2.12 |
| No. 0 | unknown | — | — | — | 1.34 |
Reference
Frequently Asked Questions
Common questions about Mn4O4, answered from cross-validated data.
What is the band gap of Mn4O4?
Mn4O4 has a DFT-computed band gap of 0.18–1.31 eV across 42 reported structures.
More questions
Is Mn4O4 a metal, semiconductor, or insulator?
With a band gap up to 1.31 eV it is a semiconductor.
Is Mn4O4 thermodynamically stable?
Yes — Mn4O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mn4O4?
The lowest-energy reported polymorph of Mn4O4 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of Mn4O4?
The computed density of the ground-state structure of Mn4O4 is 5.48 g/cm³.
How many polymorphs of Mn4O4 are known?
42 structures of Mn4O4 are reported across 4 databases, spanning 13 distinct space groups.
What elements does Mn4O4 contain?
Mn4O4 contains Mn and O (2 elements).
Where does the data for Mn4O4 come from?
Mn4O4 data is cross-referenced from materials_project, omat24, cod, aflow.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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