Hf2N2O6Ta2
Hf2N2O6Ta2 is a metastable semiconducting oxynitride containing hafnium and tantalum that is primarily of interest for fundamental materials research.
About Hf2N2O6Ta2
Hf2N2O6Ta2 is a complex oxynitride compound featuring hafnium and tantalum. As a semiconducting material, it exhibits electronic characteristics that make it a compelling subject for fundamental studies in solid-state chemistry and materials science.
Although it is classified as a metastable phase, the interest in this compound stems from its intricate structural arrangement. Its existence across multiple reported structures highlights its role as a specialized material within the broader landscape of transition metal oxynitrides.
Key Properties
Cross-validated computational properties for Hf2N2O6Ta2, aggregated across 3 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 Hf2N2O6Ta2, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 2.89 | 0.0532 | -10.590 | 10.28 |
| Pmm2 (No. 25) | orthorhombic | 1.90 | 0.1667 | -10.476 | 10.45 |
| Pmn21 (No. 31) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
| — | — | — | — | — | 8.90 |
Applications
Where Hf2N2O6Ta2 is used.
Frequently Asked Questions
Common questions about Hf2N2O6Ta2, answered from cross-validated data.
What is Hf2N2O6Ta2?
Hf2N2O6Ta2 is a metastable semiconducting oxynitride containing hafnium and tantalum that is primarily of interest for fundamental materials research.
What is Hf2N2O6Ta2 used for?
What is the band gap of Hf2N2O6Ta2?
Is Hf2N2O6Ta2 a metal, semiconductor, or insulator?
Is Hf2N2O6Ta2 thermodynamically stable?
What is the crystal structure of Hf2N2O6Ta2?
What is the density of Hf2N2O6Ta2?
How many polymorphs of Hf2N2O6Ta2 are known?
What elements does Hf2N2O6Ta2 contain?
Where does the data for Hf2N2O6Ta2 come from?
How It Compares
As an unclassified and specialized oxynitride, this compound represents a niche area of materials discovery. Without direct structural siblings, it serves as a unique case study in how hafnium and tantalum can be integrated into a stable-enough framework to be observed and characterized in experimental databases.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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