Hf2SN2
Hf2SN2 is a thermodynamically stable semiconducting compound containing hafnium, sulfur, and nitrogen.
About Hf2SN2
Hf2SN2 is a complex inorganic compound composed of hafnium, sulfur, and nitrogen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its chemical system.
This material exhibits semiconducting electronic properties, making it a subject of interest for researchers investigating new functional materials. Its structural diversity is highlighted by multiple reported configurations across various databases.
Key Properties
Cross-validated computational properties for Hf2SN2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Hf2SN2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Hf2SN2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.15 | 0.0000 | -1.940 | — |
| — | — | 1.12 | 0.0000 | -1.913 | — |
| P-3m1 (No. 164) | trigonal | 0.89 | 0.0000 | -25.367 | 9.81 |
| Immm (No. 71) | orthorhombic | 2.08 | 0.0210 | -25.346 | 8.51 |
| Immm (No. 71) | orthorhombic | 2.16 | 0.0488 | -1.891 | — |
| P1 (No. 1) | triclinic | — | — | — | 9.09 |
| Cm (No. 8) | monoclinic | — | — | — | 4.32 |
| P1 (No. 1) | triclinic | — | — | — | 9.16 |
Applications
Where Hf2SN2 is used.
Frequently Asked Questions
Common questions about Hf2SN2, answered from cross-validated data.
What is Hf2SN2?
Hf2SN2 is a thermodynamically stable semiconducting compound containing hafnium, sulfur, and nitrogen.
What is Hf2SN2 used for?
What is the band gap of Hf2SN2?
Is Hf2SN2 a metal, semiconductor, or insulator?
Is Hf2SN2 thermodynamically stable?
What is the crystal structure of Hf2SN2?
How many polymorphs of Hf2SN2 are known?
What elements does Hf2SN2 contain?
Where does the data for Hf2SN2 come from?
How It Compares
As a distinct hafnium-sulfur-nitrogen compound, Hf2SN2 occupies a unique position in materials science where its stability and electronic character define its potential utility. Without direct siblings in this specific chemical class, it serves as a primary reference point for exploring the intersection of group four transition metals with chalcogenide and pnictogen components.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Hf2SN2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →