Hf3Mg
Hf3Mg is a metastable, semimetallic intermetallic compound formed from hafnium and magnesium.
About Hf3Mg
Hf3Mg is a complex intermetallic compound composed of hafnium and magnesium. As a metastable material, it represents a unique structural configuration that highlights the diverse bonding environments possible within binary transition metal-magnesium systems.
Characterized as a near-zero-gap semimetal, this compound exhibits electronic properties that bridge the gap between metallic conductors and semiconductors. Its existence across multiple structural databases underscores its significance as a subject of fundamental research into phase stability and electronic behavior.
Key Properties
Cross-validated computational properties for Hf3Mg, 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.
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 Hf3Mg. 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 Hf3Mg, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0707 | 0.071 | — |
| — | — | 0.00 | 0.0740 | 0.074 | — |
| — | — | 0.00 | 0.0813 | 0.081 | — |
| I4/mmm (No. 139) | tetragonal | 0.05 | 0.0861 | -7.789 | 10.63 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0904 | 0.090 | — |
| — | — | 0.00 | 0.0965 | 0.096 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1099 | -7.766 | 10.65 |
| — | — | 0.00 | 0.2333 | 0.233 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2448 | -7.631 | 10.69 |
| C2 (No. 5) | monoclinic | — | — | — | 8.47 |
| R3m (No. 160) | trigonal | — | — | — | 9.79 |
| C2 (No. 5) | monoclinic | — | — | — | 10.26 |
Frequently Asked Questions
Common questions about Hf3Mg, answered from cross-validated data.
What is Hf3Mg?
Hf3Mg is a metastable, semimetallic intermetallic compound formed from hafnium and magnesium.
What is the band gap of Hf3Mg?
Is Hf3Mg a metal, semiconductor, or insulator?
Is Hf3Mg thermodynamically stable?
What is the crystal structure of Hf3Mg?
How many polymorphs of Hf3Mg are known?
What elements does Hf3Mg contain?
Where does the data for Hf3Mg come from?
How It Compares
As a distinct intermetallic phase, Hf3Mg serves as a specialized case study for understanding how transition metals interact with magnesium to form metastable structures. Without direct structural siblings in this specific binary class, it stands as an isolated example of how hafnium-rich compositions can adopt complex arrangements that challenge standard thermodynamic predictions.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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