Mn2Na2O4
Mn2Na2O4 has a DFT band gap of 0.08–1.23 eV across 19 reported structures in 10 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 4 computational databases.
Overview
Key Properties
Cross-validated computational properties for Mn2Na2O4, 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.
0.08–1.23 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.
19
4 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mn2Na2O4, 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 | 1.22 | 0.0000 | -7.126 | 4.25 |
| Pmmn (No. 59) | orthorhombic | 0.62 | 0.0129 | -7.113 | 4.24 |
| Cmcm (No. 63) | orthorhombic | 1.14 | 0.0143 | -7.111 | 4.23 |
| P-1 (No. 2) | triclinic | 1.23 | 0.0243 | -7.101 | 4.00 |
| I41/amd (No. 141) | tetragonal | 1.17 | 0.0305 | -7.095 | 4.07 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0579 | -7.068 | 3.95 |
| Pnma (No. 62) | orthorhombic | 0.08 | 0.0827 | -7.043 | 3.84 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0966 | -7.029 | 4.05 |
| Pm (No. 6) | monoclinic | 0.00 | 0.0967 | -7.029 | 3.79 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1082 | -7.017 | 4.03 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.1131 | -7.012 | 4.16 |
| — | — | — | — | — | 4.14 |
Reference
Frequently Asked Questions
Common questions about Mn2Na2O4, answered from cross-validated data.
What is the band gap of Mn2Na2O4?
Mn2Na2O4 has a DFT-computed band gap of 0.08–1.23 eV across 19 reported structures.
More questions
Is Mn2Na2O4 a metal, semiconductor, or insulator?
With a band gap up to 1.23 eV it is a semiconductor.
Is Mn2Na2O4 thermodynamically stable?
Yes — Mn2Na2O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mn2Na2O4?
The lowest-energy reported polymorph of Mn2Na2O4 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Mn2Na2O4?
The computed density of the ground-state structure of Mn2Na2O4 is 4.25 g/cm³.
How many polymorphs of Mn2Na2O4 are known?
19 structures of Mn2Na2O4 are reported across 4 databases, spanning 10 distinct space groups.
What elements does Mn2Na2O4 contain?
Mn2Na2O4 contains Mn, Na, and O (3 elements).
Where does the data for Mn2Na2O4 come from?
Mn2Na2O4 data is cross-referenced from materials_project, omat24, cod, aflow.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides 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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