Hf2Mo1Zn1
Hf2Mo1Zn1 is a semiconducting ternary compound consisting of hafnium, molybdenum, and zinc that is currently of interest in computational materials research.
About Hf2Mo1Zn1
Hf2Mo1Zn1 is a complex ternary compound composed of hafnium, molybdenum, and zinc. As a semiconducting material, it represents a unique intersection of transition metal chemistry, though it is characterized as thermodynamically unstable relative to its constituent phases.
Despite its position above the hull, the compound has garnered significant interest in computational materials science. Its structural diversity is highlighted by numerous reported configurations, making it a subject of investigation for researchers exploring unconventional phase stability.
Key Properties
Cross-validated computational properties for Hf2Mo1Zn1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Hf2Mo1Zn1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.39 | 3.5932 | -27.932 | 0.90 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Hf2Mo1Zn1, answered from cross-validated data.
What is Hf2Mo1Zn1?
Hf2Mo1Zn1 is a semiconducting ternary compound consisting of hafnium, molybdenum, and zinc that is currently of interest in computational materials research.
What is the band gap of Hf2Mo1Zn1?
Is Hf2Mo1Zn1 a metal, semiconductor, or insulator?
Is Hf2Mo1Zn1 thermodynamically stable?
What is the crystal structure of Hf2Mo1Zn1?
What is the density of Hf2Mo1Zn1?
How many polymorphs of Hf2Mo1Zn1 are known?
What elements does Hf2Mo1Zn1 contain?
Where does the data for Hf2Mo1Zn1 come from?
How It Compares
As a unique ternary phase, Hf2Mo1Zn1 occupies a distinct niche in materials research where it serves as a case study for the synthesis and stability of complex transition metal alloys that do not naturally settle into the most stable ground states.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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