HfNCl
HfNCl is a thermodynamically stable semiconducting compound containing hafnium, nitrogen, and chlorine.
About HfNCl
HfNCl is a distinct inorganic compound composed of hafnium, nitrogen, and chlorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that is of significant interest for fundamental research into layered semiconducting systems.
Its electronic character as a semiconductor makes it a subject of investigation for potential electronic and optoelectronic applications. The compound is well-documented in structural databases, reflecting its importance in the study of complex nitrides and halides.
Key Properties
Cross-validated computational properties for HfNCl, 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 HfNCl. 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 HfNCl, 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. |
|---|---|---|---|---|---|
| — | — | 2.29 | 0.0000 | -2.063 | — |
| R-3m (No. 166) | trigonal | 2.23 | 0.0000 | -8.788 | 7.22 |
| R-3m (No. 166) | trigonal | 2.21 | 0.0000 | -2.018 | — |
| — | — | 2.43 | 0.0034 | -2.059 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1928 | 0.175 | — |
| — | — | 0.00 | 2.2487 | 0.186 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.92 |
| P-1 (No. 2) | triclinic | — | — | — | 9.04 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 6.40 |
| P-1 (No. 2) | triclinic | — | — | — | 7.39 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.29 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.29 |
Applications
Where HfNCl is used.
Frequently Asked Questions
Common questions about HfNCl, answered from cross-validated data.
What is HfNCl?
HfNCl is a thermodynamically stable semiconducting compound containing hafnium, nitrogen, and chlorine.
What is HfNCl used for?
What is the band gap of HfNCl?
Is HfNCl a metal, semiconductor, or insulator?
Is HfNCl thermodynamically stable?
What is the crystal structure of HfNCl?
What is the density of HfNCl?
How many polymorphs of HfNCl are known?
What elements does HfNCl contain?
Where does the data for HfNCl come from?
How It Compares
As a unique member of its chemical family, HfNCl serves as a primary reference point for understanding the interplay between hafnium-based coordination and halide integration. It stands out for its structural stability, providing a baseline for exploring the electronic properties of similar layered ternary systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze HfNCl in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →