Hf2MnZn
Hf2MnZn is a metastable semiconducting intermetallic compound containing hafnium, manganese, and zinc.
About Hf2MnZn
Hf2MnZn is a complex ternary compound composed of hafnium, manganese, and zinc. As a semiconducting material, it represents a specialized niche in materials science where the interplay of transition metals and post-transition elements dictates its electronic properties.
Due to its position above the thermodynamic hull, this compound is considered metastable, suggesting that its synthesis requires precise conditions to stabilize its structure. It remains a subject of interest for researchers investigating the limits of phase stability in multi-element metallic systems.
Key Properties
Cross-validated computational properties for Hf2MnZn, aggregated across 3 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 Hf2MnZn. 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 Hf2MnZn, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -0.147 | — |
| — | — | 0.00 | 0.0747 | -0.135 | — |
| — | — | 0.00 | 0.3630 | 0.153 | — |
| Immm (No. 71) | orthorhombic | 0.33 | 3.4042 | -25.268 | 0.87 |
Frequently Asked Questions
Common questions about Hf2MnZn, answered from cross-validated data.
What is Hf2MnZn?
Hf2MnZn is a metastable semiconducting intermetallic compound containing hafnium, manganese, and zinc.
What is the band gap of Hf2MnZn?
Is Hf2MnZn a metal, semiconductor, or insulator?
Is Hf2MnZn thermodynamically stable?
What is the crystal structure of Hf2MnZn?
What is the density of Hf2MnZn?
How many polymorphs of Hf2MnZn are known?
What elements does Hf2MnZn contain?
Where does the data for Hf2MnZn come from?
How It Compares
As a unique ternary phase, Hf2MnZn serves as an exploratory candidate for understanding how hafnium-rich environments influence the electronic behavior of manganese-zinc systems. It occupies a distinct role as a metastable semiconductor, providing valuable data for predictive modeling in materials discovery where standard stable phases are absent.
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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