MnSe2
MnSe2 is a metastable, metallic manganese selenide compound that is extensively documented in structural databases for its diverse phase configurations.
About MnSe2
MnSe2 is a manganese selenide compound characterized by its metallic electronic nature. As a metastable material, it represents a complex phase space that has attracted significant attention, evidenced by its high structural density across multiple materials databases. Its unique bonding environment makes it a subject of interest for fundamental studies in transition metal chalcogenides. Because of its metallic character, it serves as a platform for investigating electronic transport properties in non-stoichiometric or metastable systems. Researchers utilize this compound to understand the interplay between manganese and selenium in configurations that deviate from traditional thermodynamic equilibrium.
Key Properties
Cross-validated computational properties for MnSe2, aggregated across 6 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MnSe2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for MnSe2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -0.462 | — |
| — | — | 0.00 | 0.0000 | -0.470 | — |
| — | — | 0.00 | 0.0058 | -0.465 | — |
| — | — | 0.00 | 0.0476 | -0.423 | — |
| — | — | 0.00 | 0.0485 | -0.422 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0692 | -15.000 | 5.86 |
| — | — | 0.00 | 0.0819 | -0.389 | — |
| — | — | 0.64 | 0.0925 | -0.378 | — |
| — | — | 0.54 | 0.0926 | -0.378 | — |
| — | — | 0.00 | 0.1090 | -0.362 | — |
| — | — | 0.00 | 0.1219 | -0.349 | — |
| — | — | 0.00 | 0.1223 | -0.348 | — |
Applications
Where MnSe2 is used.
Frequently Asked Questions
Common questions about MnSe2, answered from cross-validated data.
What is MnSe2?
MnSe2 is a metastable, metallic manganese selenide compound that is extensively documented in structural databases for its diverse phase configurations.
What is MnSe2 used for?
What is the band gap of MnSe2?
Is MnSe2 a metal, semiconductor, or insulator?
Is MnSe2 thermodynamically stable?
What is the crystal structure of MnSe2?
What is the density of MnSe2?
How many polymorphs of MnSe2 are known?
What elements does MnSe2 contain?
Where does the data for MnSe2 come from?
How It Compares
As a standalone representative of this specific composition, MnSe2 occupies a unique niche in the study of manganese-based chalcogenides. Unlike more common, thermodynamically stable phases, its metastable nature allows for the exploration of structural motifs that are not easily accessible in more conventional materials, providing a critical reference point for understanding the limits of phase stability in binary metal-selenium systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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