Hf3Mg
This is a binary intermetallic compound composed of hafnium and magnesium. It is primarily studied in the field of materials science for its structural properties and potential use in specialized alloy development.
HfMg
Overview
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.
0.05 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.
0.086 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
24
4 databases, 7 space groups
Crystallography
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 | 0.05 | 0.0861 | -7.789 | 10.63 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1099 | -7.766 | 10.65 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2448 | -7.631 | 10.69 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 10.65 |
| C2 (No. 5) | Monoclinic | — | — | — | 9.48 |
| C2 (No. 5) | Monoclinic | — | — | — | 8.47 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 10.27 |
| C2 (No. 5) | Monoclinic | — | — | — | 11.93 |
| P63/mmc (No. 194) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 11.61 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 10.77 |
Uses
Applications
Where Hf3Mg is used.
Materials science researchAlloy development
Reference
Frequently Asked Questions
Common questions about Hf3Mg, answered from cross-validated data.
What is Hf3Mg?
This is a binary intermetallic compound composed of hafnium and magnesium. It is primarily studied in the field of materials science for its structural properties and potential use in specialized alloy development.
More questions
What is Hf3Mg used for?
Hf3Mg is used in materials science research and alloy development.
What is the band gap of Hf3Mg?
Hf3Mg has a DFT-computed band gap of 0.05 eV across 24 reported structures.
Is Hf3Mg a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Hf3Mg thermodynamically stable?
Hf3Mg has a lowest energy above hull of 0.086 eV/atom (metastable).
What is the crystal structure of Hf3Mg?
The lowest-energy reported polymorph of Hf3Mg is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of Hf3Mg?
The computed density of the ground-state structure of Hf3Mg is 10.63 g/cm³.
How many polymorphs of Hf3Mg are known?
24 structures of Hf3Mg are reported across 4 databases, spanning 7 distinct space groups.
What elements does Hf3Mg contain?
Hf3Mg contains Hf and Mg (2 elements).
Where does the data for Hf3Mg come from?
Hf3Mg data is cross-referenced from materials_project, mpaloe, jarvis, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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