HfIr3
Hafnium triiridium is an intermetallic compound composed of hafnium and iridium. It is primarily studied in materials science for its structural properties and potential use in high-temperature applications.
Overview
Key Properties
Cross-validated computational properties for HfIr3, 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
59
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfIr3, 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 | 0.0000 | -9.935 | 20.45 |
| Cm (No. 8) | Monoclinic | — | — | — | 18.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 13.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 16.27 |
| P-1 (No. 2) | Triclinic | — | — | — | 19.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 18.79 |
| P1 (No. 1) | Triclinic | — | — | — | 8.80 |
| C2 (No. 5) | Monoclinic | — | — | — | 13.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 14.46 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 9.22 |
| P1 (No. 1) | Triclinic | — | — | — | 16.84 |
Uses
Applications
Where HfIr3 is used.
Materials science researchHigh-temperature alloy development
Reference
Frequently Asked Questions
Common questions about HfIr3, answered from cross-validated data.
What is HfIr3?
Hafnium triiridium is an intermetallic compound composed of hafnium and iridium. It is primarily studied in materials science for its structural properties and potential use in high-temperature applications.
More questions
What is HfIr3 used for?
HfIr3 is used in materials science research and high-temperature alloy development.
What is the band gap of HfIr3?
HfIr3 is computed to be metallic (no band gap) in the reported DFT structures.
Is HfIr3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is HfIr3 thermodynamically stable?
Yes — HfIr3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HfIr3?
The lowest-energy reported polymorph of HfIr3 is cubic symmetry, space group Pm-3m (No. 221).
What is the density of HfIr3?
The computed density of the ground-state structure of HfIr3 is 20.45 g/cm³.
How many polymorphs of HfIr3 are known?
59 structures of HfIr3 are reported across 4 databases, spanning 13 distinct space groups.
What elements does HfIr3 contain?
HfIr3 contains Hf and Ir (2 elements).
Where does the data for HfIr3 come from?
HfIr3 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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).
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