Hf3Ta
This material is a metallic intermetallic compound composed of hafnium and tantalum. It is primarily studied for its structural properties and potential performance in extreme environments where high thermal stability is required.
HfTa
Overview
Key Properties
Cross-validated computational properties for Hf3Ta, 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.
Metallic / not reported
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.
0.148 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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
4 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf3Ta, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.1482 | -45.863 | 13.90 |
| P2/m (No. 10) | Monoclinic | — | — | — | 18.04 |
| Cm (No. 8) | Monoclinic | — | — | — | 13.80 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.00 |
| Cm (No. 8) | Monoclinic | — | — | — | 14.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.41 |
| P1 (No. 1) | Triclinic | — | — | — | 10.19 |
| R3m (No. 160) | Trigonal | — | — | — | 13.86 |
| R3m (No. 160) | Trigonal | — | — | — | 12.42 |
| R3m (No. 160) | Trigonal | — | — | — | 12.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.01 |
Uses
Applications
Where Hf3Ta is used.
High-temperature structural researchAdvanced alloy developmentMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Hf3Ta, answered from cross-validated data.
What is Hf3Ta?
This material is a metallic intermetallic compound composed of hafnium and tantalum. It is primarily studied for its structural properties and potential performance in extreme environments where high thermal stability is required.
More questions
What is Hf3Ta used for?
Hf3Ta is used in high-temperature structural research, advanced alloy development, and materials science experimentation.
What is the band gap of Hf3Ta?
Hf3Ta is computed to be metallic (no band gap) in the reported DFT structures.
Is Hf3Ta a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Hf3Ta thermodynamically stable?
Hf3Ta has a lowest energy above hull of 0.148 eV/atom (above hull).
What is the crystal structure of Hf3Ta?
The lowest-energy reported polymorph of Hf3Ta is cubic symmetry, space group Pm-3m (No. 221).
What is the density of Hf3Ta?
The computed density of the ground-state structure of Hf3Ta is 13.90 g/cm³.
How many polymorphs of Hf3Ta are known?
39 structures of Hf3Ta are reported across 4 databases, spanning 17 distinct space groups.
What elements does Hf3Ta contain?
Hf3Ta contains Hf and Ta (2 elements).
Where does the data for Hf3Ta come from?
Hf3Ta data is cross-referenced from materials_project, mpaloe, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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