MnNb2Re
MnNb2Re is a semimetallic ternary compound containing manganese, niobium, and rhenium that is currently considered thermodynamically unstable.
About MnNb2Re
MnNb2Re is a complex ternary intermetallic compound composed of manganese, niobium, and rhenium. Its electronic structure is characterized as a near-zero-gap semimetallic system, which places it in a unique position for studying charge carrier dynamics in transition metal alloys.
Despite its interesting electronic profile, the material is identified as being above the thermodynamic hull. This suggests that the phase is likely unstable under standard conditions, which explains why it remains a subject of theoretical and structural investigation rather than widespread industrial implementation.
Key Properties
Cross-validated computational properties for MnNb2Re, aggregated across 5 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 MnNb2Re. 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 MnNb2Re, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0245 | -0.176 | — |
| — | — | 0.00 | 0.0300 | -0.170 | — |
| — | — | 0.00 | 0.1974 | -0.003 | — |
| Immm (No. 71) | orthorhombic | 0.07 | 4.2210 | -25.039 | 0.87 |
| P2/m (No. 10) | monoclinic | — | — | 0.002 | — |
| — | — | — | — | — | 11.40 |
Frequently Asked Questions
Common questions about MnNb2Re, answered from cross-validated data.
What is MnNb2Re?
MnNb2Re is a semimetallic ternary compound containing manganese, niobium, and rhenium that is currently considered thermodynamically unstable.
What is the band gap of MnNb2Re?
Is MnNb2Re a metal, semiconductor, or insulator?
Is MnNb2Re thermodynamically stable?
What is the crystal structure of MnNb2Re?
What is the density of MnNb2Re?
How many polymorphs of MnNb2Re are known?
What elements does MnNb2Re contain?
Where does the data for MnNb2Re come from?
How It Compares
As a unique ternary system, MnNb2Re represents an exploratory phase in transition metal chemistry. Without direct siblings in this specific class, it serves as a critical data point for understanding the limits of phase stability in complex manganese-niobium-rhenium alloys.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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