Hf1Mo2Ta1
Hf1Mo2Ta1 is a semimetallic ternary compound composed of hafnium, molybdenum, and tantalum that exists in a metastable state.
About Hf1Mo2Ta1
Hf1Mo2Ta1 is a complex ternary metallic compound composed of hafnium, molybdenum, and tantalum. Its electronic structure exhibits a near-zero-gap character, placing it in the category of semimetallic materials that often bridge the gap between conductive metals and semiconductors.
While it has been documented across multiple structural configurations, the compound is currently identified as being above the thermodynamic stability hull. This suggests that it may be metastable under standard conditions, making it an intriguing subject for research into phase formation and structural evolution in refractory metal systems.
Key Properties
Cross-validated computational properties for Hf1Mo2Ta1, 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 Hf1Mo2Ta1, 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 | 0.07 | 4.5443 | -32.079 | 1.08 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Hf1Mo2Ta1 is used.
Frequently Asked Questions
Common questions about Hf1Mo2Ta1, answered from cross-validated data.
What is Hf1Mo2Ta1?
Hf1Mo2Ta1 is a semimetallic ternary compound composed of hafnium, molybdenum, and tantalum that exists in a metastable state.
What is Hf1Mo2Ta1 used for?
What is the band gap of Hf1Mo2Ta1?
Is Hf1Mo2Ta1 a metal, semiconductor, or insulator?
Is Hf1Mo2Ta1 thermodynamically stable?
What is the crystal structure of Hf1Mo2Ta1?
What is the density of Hf1Mo2Ta1?
How many polymorphs of Hf1Mo2Ta1 are known?
What elements does Hf1Mo2Ta1 contain?
Where does the data for Hf1Mo2Ta1 come from?
How It Compares
As a unique ternary combination of refractory elements, Hf1Mo2Ta1 represents a specialized case within the broader landscape of hafnium-molybdenum-tantalum alloys. Unlike more common binary intermetallics, this compound demonstrates the structural complexity inherent in multi-component systems that deviate from simple equilibrium phases.
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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